(N-Benzyl-N-isopropyl­dithio­carbamato)chloridodiphenyl­tin(IV)

PubMed Central

Abdul Muthalib, Amirah Faizah; Baba, Ibrahim; Mohamed Tahir, Mohamed Ibrahim; Ng, Seik Weng; Tiekink, Edward R. T.

2010-01-01

The SnIV atom in the title organotin dithio­carbamate, [Sn(C6H5)2(C11H14NS2)Cl], is penta-coordinated by an asymmetrically coordinating dithio­carbamate ligand, a Cl and two ispo-C atoms of the Sn-bound phenyl groups. The resulting C2ClS2 donor set defines a coordination geometry inter­mediate between square-pyramidal and trigonal-bipyramidal with a slight tendency towards the latter. The formation of close intra­molecular C–H⋯Cl and C–H⋯S contacts precludes the Cl and S atoms from forming significant inter­molecular contacts. The presence of C–H⋯π contacts leads to the formation of supra­molecular arrays that stack along the b axis. PMID:21588504

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

PubMed

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.

Fine tuning of Rac1 and RhoA alters cuspal shapes by remolding the cellular geometry

PubMed Central

Li, Liwen; Tang, Qinghuang; Nakamura, Takashi; Suh, Jun-Gyo; Ohshima, Hayato; Jung, Han-Sung

2016-01-01

The anatomic and functional combinations of cusps and lophs (ridges) define the tooth shape of rodent molars, which distinguishes species. The species-specific cusp patterns result from the spatiotemporal induction of enamel knots (EKs), which require precisely controlled cellular behavior to control the epithelial invagination. Despite the well-defined roles of EK in cusp patterning, the determinants of the ultimate cuspal shapes and involvement of epithelial cellular geometry are unknown. Using two typical tooth patterns, the lophodont in gerbils and the bunodont in mice, we showed that the cuspal shape is determined by the dental epithelium at the cap stage, whereas the cellular geometry in the inner dental epithelium (IDE) is correlated with the cuspal shape. Intriguingly, fine tuning Rac1 and RhoA interconvert cuspal shapes between two species by remolding the cellular geometry. Either inhibition of Rac1 or ectopic expression of RhoA could region-distinctively change the columnar shape of IDE cells in gerbils to drive invagination to produce cusps. Conversely, RhoA reduction in mice inhibited invagination and developed lophs. Furthermore, we found that Rac1 and RhoA modulate the choices of cuspal shape by coordinating adhesion junctions, actin distribution, and fibronectin localization to drive IDE invagination. PMID:27892530

MATILDA: A Military Laser Range Safety Tool Based on Probabilistic Risk Assessment (PRA) Techniques

DTIC Science & Technology

2014-08-01

Figure 6: MATILDA Coordinate Transformations ....................................................... 22  Figure 7: Geocentric and MICS Coordinates...Target – Range Boundary Undershoot Geometry .............. 34  Figure 19: Geocentric Overshoot Geometry and Parameters...transformed into Geocentric coordinates, a Cartesian (x,y,z) coordinate system with origin at the center of the Earth and z-axis oriented towards the

An interactive graphics program for manipulation and display of panel method geometry

NASA Technical Reports Server (NTRS)

Hall, J. F.; Neuhart, D. H.; Walkley, K. B.

1983-01-01

Modern aerodynamic panel methods that handle large, complex geometries have made evident the need to interactively manipulate, modify, and view such configurations. With this purpose in mind, the GEOM program was developed. It is a menu driven, interactive program that uses the Tektronix PLOT 10 graphics software to display geometry configurations which are characterized by an abutting set of networks. These networks are composed of quadrilateral panels which are described by the coordinates of their corners. GEOM is divided into fourteen executive controlled functions. These functions are used to build configurations, scale and rotate networks, transpose networks defining M and N lines, graphically display selected networks, join and split networks, create wake networks, produce symmetric images of networks, repanel and rename networks, display configuration cross sections, and output network geometry in two formats. A data base management system is used to facilitate data transfers in this program. A sample session illustrating various capabilities of the code is included as a guide to program operation.

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

NASA Astrophysics Data System (ADS)

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.

Exploration of the medical periodic table: towards new targets.

PubMed

Barry, Nicolas P E; Sadler, Peter J

2013-06-07

Metallodrugs offer potential for unique mechanisms of drug action based on the choice of the metal, its oxidation state, the types and number of coordinated ligands and the coordination geometry. We discuss recent progress in identifying new target sites and elucidating the mechanisms of action of anti-cancer, anti-bacterial, anti-viral, anti-parasitic, anti-inflammatory, and anti-neurodegenerative agents, as well as in the design of metal-based diagnostic agents. Progress in identifying and defining target sites has been accelerated recently by advances in proteomics, genomics and metal speciation analysis. Examples of metal compounds and chelating agents (enzyme inhibitors) currently in clinical use, clinical trials or preclinical development are highlighted.

Foundations of Tensor Analysis for Students of Physics and Engineering With an Introduction to the Theory of Relativity

NASA Technical Reports Server (NTRS)

Kolecki, Joseph C.

2005-01-01

Tensor analysis is one of the more abstruse, even if one of the more useful, higher math subjects enjoined by students of physics and engineering. It is abstruse because of the intellectual gap that exists between where most physics and engineering mathematics leave off and where tensor analysis traditionally begins. It is useful because of its great generality, computational power, and compact, easy to use, notation. This paper bridges the intellectual gap. It is divided into three parts: algebra, calculus, and relativity. Algebra: In tensor analysis, coordinate independent quantities are sought for applications in physics and engineering. Coordinate independence means that the quantities have such coordinate transformations as to leave them invariant relative to a particular observer s coordinate system. Calculus: Non-zero base vector derivatives contribute terms to dynamical equations that correspond to pseudoaccelerations in accelerated coordinate systems and to curvature or gravity in relativity. These derivatives have a specific general form in tensor analysis. Relativity: Spacetime has an intrinsic geometry. Light is the tool for investigating that geometry. Since the observed geometry of spacetime cannot be made to match the classical geometry of Euclid, Einstein applied another more general geometry differential geometry. The merger of differential geometry and cosmology was accomplished in the theory of relativity. In relativity, gravity is equivalent to curvature.

Recent Advances in Transformation Optics

DTIC Science & Technology

2012-01-01

posts in a SOI wafer. Light is coupled into the device via an input waveguide and reflected by the Bragg mirror towards the x–z plane . Reprinted from...coordinate in a two -dimensional (2D) plane and z* stands for the conjugate of z. Such a function defines a conformal mapping that preserves the angles...resonators with carefully designed geometries (Fig. 2(a)). In the experiment, a field-sensing antenna is used to record the field amplitude and phase inside

Local White Matter Geometry from Diffusion Tensor Gradients

PubMed Central

Savadjiev, Peter; Kindlmann, Gordon L.; Bouix, Sylvain; Shenton, Martha E.; Westin, Carl-Fredrik

2009-01-01

We introduce a mathematical framework for computing geometrical properties of white matter fibres directly from diffusion tensor fields. The key idea is to isolate the portion of the gradient of the tensor field corresponding to local variation in tensor orientation, and to project it onto a coordinate frame of tensor eigenvectors. The resulting eigenframe-centered representation then makes it possible to define scalar indices (or measures) that describe the local white matter geometry directly from the diffusion tensor field and its gradient, without requiring prior tractography. We derive new scalar indices of (1) fibre dispersion and (2) fibre curving, and we demonstrate them on synthetic and in vivo data. Finally, we illustrate their applicability to a group study on schizophrenia. PMID:19896542

Local White Matter Geometry from Diffusion Tensor Gradients

PubMed Central

Savadjiev, Peter; Kindlmann, Gordon L.; Bouix, Sylvain; Shenton, Martha E.; Westin, Carl-Fredrik

2010-01-01

We introduce a mathematical framework for computing geometrical properties of white matter fibres directly from diffusion tensor fields. The key idea is to isolate the portion of the gradient of the tensor field corresponding to local variation in tensor orientation, and to project it onto a coordinate frame of tensor eigenvectors. The resulting eigenframe-centered representation then makes it possible to define scalar indices (or measures) that describe the local white matter geometry directly from the diffusion tensor field and its gradient, without requiring prior tractography. We derive new scalar indices of (1) fibre dispersion and (2) fibre curving, and we demonstrate them on synthetic and in vivo data. Finally, we illustrate their applicability to a group study on schizophrenia. PMID:20426006

Octa­akis(4-amino­pyridine)-1κ4 N 1,2κ4 N 1-aqua-2κO-μ-carbonato-1:2κ3 O,O′:O′′-dinickel(II) dichloride penta­hydrate

PubMed Central

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

2008-01-01

In the title compound, [Ni2(CO3)(C5H6N2)8(H2O)]Cl2·5H2O, one of the the NiII ions is six-coordinated in a distorted octa­hedral geometry, with the equatorial plane defined by four pyridine N atoms from four amino­pyridine ligands, the axial positions being occupied by one water O and a carbonate O atom. The other NiII ion is also six-coordinated, by four other pyridine N atoms from four other amino­pyridine ligands and two carbonate O atoms to complete a distorted octa­hedral geometry. In the crystal structure, mol­ecules 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 inter­actions involving the pyridine rings. PMID:21580879

Combined distribution functions: A powerful tool to identify cation coordination geometries in liquid systems

NASA Astrophysics Data System (ADS)

Sessa, Francesco; D'Angelo, Paola; Migliorati, Valentina

2018-01-01

In this work we have developed an analytical procedure to identify metal ion coordination geometries in liquid media based on the calculation of Combined Distribution Functions (CDFs) starting from Molecular Dynamics (MD) simulations. CDFs provide a fingerprint which can be easily and unambiguously assigned to a reference polyhedron. The CDF analysis has been tested on five systems and has proven to reliably identify the correct geometries of several ion coordination complexes. This tool is simple and general and can be efficiently applied to different MD simulations of liquid systems.

The R.I. Pimenov unified gravitation and electromagnetism field theory as semi-Riemannian geometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gromov, N. A., E-mail: gromov@dm.komisc.r

2009-05-15

More than forty years ago R.I. Pimenov introduced a new geometry-semi-Riemannian one-as a set of geometrical objects consistent with a fibering pr: M{sub n} {yields} M{sub m}. He suggested the heuristic principle according to which the physically different quantities (meter, second, Coulomb, etc.) are geometrically modelled as space coordinates that are not superposed by automorphisms. As there is only one type of coordinates in Riemannian geometry and only three types of coordinates in pseudo-Riemannian one, a multiple-fibered semi-Riemannian geometry is the most appropriate one for the treatment of more than three different physical quantities as unified geometrical field theory. Semi-Euclideanmore » geometry {sup 3}R{sub 5}{sup 4} with 1-dimensional fiber x{sup 5} and 4-dimensional Minkowski space-time as a base is naturally interpreted as classical electrodynamics. Semi-Riemannian geometry {sup 3}V{sub 5}{sup 4} with the general relativity pseudo-Riemannian space-time {sup 3}V{sub 4}, and 1-dimensional fiber x{sup 5}, responsible for the electromagnetism, provides the unified field theory of gravitation and electromagnetism. Unlike Kaluza-Klein theories, where the fifth coordinate appears in nondegenerate Riemannian or pseudo-Riemannian geometry, the theory based on semi-Riemannian geometry is free from defects of the former. In particular, scalar field does not arise.« less

Sparkle model for the calculation of lanthanide complexes: AM1 parameters for Eu(III), Gd(III), and Tb(III).

PubMed

Freire, Ricardo O; Rocha, Gerd B; Simas, Alfredo M

2005-05-02

Our previously defined Sparkle model (Inorg. Chem. 2004, 43, 2346) has been reparameterized for Eu(III) as well as newly parameterized for Gd(III) and Tb(III). The parameterizations have been carried out in a much more extensive manner, aimed at producing a new, more accurate model called Sparkle/AM1, mainly for the vast majority of all Eu(III), Gd(III), and Tb(III) complexes, which possess oxygen or nitrogen as coordinating atoms. All such complexes, which comprise 80% of all geometries present in the Cambridge Structural Database for each of the three ions, were classified into seven groups. These were regarded as a "basis" of chemical ambiance around a lanthanide, which could span the various types of ligand environments the lanthanide ion could be subjected to in any arbitrary complex where the lanthanide ion is coordinated to nitrogen or oxygen atoms. From these seven groups, 15 complexes were selected, which were defined as the parameterization set and then were used with a numerical multidimensional nonlinear optimization to find the best parameter set for reproducing chemical properties. The new parameterizations yielded an unsigned mean error for all interatomic distances between the Eu(III) ion and the ligand atoms of the first sphere of coordination (for the 96 complexes considered in the present paper) of 0.09 A, an improvement over the value of 0.28 A for the previous model and the value of 0.68 A for the first model (Chem. Phys. Lett. 1994, 227, 349). Similar accuracies have been achieved for Gd(III) (0.07 A, 70 complexes) and Tb(III) (0.07 A, 42 complexes). Qualitative improvements have been obtained as well; nitrates now coordinate correctly as bidentate ligands. The results, therefore, indicate that Eu(III), Gd(III), and Tb(III) Sparkle/AM1 calculations possess geometry prediction accuracies for lanthanide complexes with oxygen or nitrogen atoms in the coordination polyhedron that are competitive with present day ab initio/effective core potential calculations, while being hundreds of times faster.

A computer program for thermal radiation from gaseous rocket exhuast plumes (GASRAD)

NASA Technical Reports Server (NTRS)

Reardon, J. E.; Lee, Y. C.

1979-01-01

A computer code is presented for predicting incident thermal radiation from defined plume gas properties in either axisymmetric or cylindrical coordinate systems. The radiation model is a statistical band model for exponential line strength distribution with Lorentz/Doppler line shapes for 5 gaseous species (H2O, CO2, CO, HCl and HF) and an appoximate (non-scattering) treatment of carbon particles. The Curtis-Godson approximation is used for inhomogeneous gases, but a subroutine is available for using Young's intuitive derivative method for H2O with Lorentz line shape and exponentially-tailed-inverse line strength distribution. The geometry model provides integration over a hemisphere with up to 6 individually oriented identical axisymmetric plumes, a single 3-D plume, Shading surfaces may be used in any of 7 shapes, and a conical limit may be defined for the plume to set individual line-of-signt limits. Intermediate coordinate systems may specified to simplify input of plumes and shading surfaces.

Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miliordos, Evangelos; Xantheas, Sotiris S.

We propose a general procedure for the numerical calculation of the harmonic vibrational frequencies that is based on internal coordinates and Wilson’s GF methodology via double differentiation of the energy. The internal coordinates are defined as the geometrical parameters of a Z-matrix structure, thus avoiding issues related to their redundancy. Linear arrangements of atoms are described using a dummy atom of infinite mass. The procedure has been automated in FORTRAN90 and its main advantage lies in the nontrivial reduction of the number of single-point energy calculations needed for the construction of the Hessian matrix when compared to the corresponding numbermore » using double differentiation in Cartesian coordinates. For molecules of C 1 symmetry the computational savings in the energy calculations amount to 36N – 30, where N is the number of atoms, with additional savings when symmetry is present. Typical applications for small and medium size molecules in their minimum and transition state geometries as well as hydrogen bonded clusters (water dimer and trimer) are presented. Finally, in all cases the frequencies based on internal coordinates differ on average by <1 cm –1 from those obtained from Cartesian coordinates.« less

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

NASA Astrophysics Data System (ADS)

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.

Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations.

PubMed

Freire, Ricardo O; Rocha, Gerd B; Simas, Alfredo M

2006-03-01

lanthanide coordination compounds efficiently and accurately is central for the design of new ligands capable of forming stable and highly luminescent complexes. Accordingly, we present in this paper a report on the capability of various ab initio effective core potential calculations in reproducing the coordination polyhedron geometries of lanthanide complexes. Starting with all combinations of HF, B3LYP and MP2(Full) with STO-3G, 3-21G, 6-31G, 6-31G* and 6-31+G basis sets for [Eu(H2O)9]3+ and closing with more manageable calculations for the larger complexes, we computed the fully predicted ab initio geometries for a total of 80 calculations on 52 complexes of Sm(III), Eu(III), Gd(III), Tb(III), Dy(III), Ho(III), Er(III) and Tm(III), the largest containing 164 atoms. Our results indicate that RHF/STO-3G/ECP appears to be the most efficient model chemistry in terms of coordination polyhedron crystallographic geometry predictions from isolated lanthanide complex ion calculations. Moreover, both augmenting the basis set and/or including electron correlation generally enlarged the deviations and aggravated the quality of the predicted coordination polyhedron crystallographic geometry. Our results further indicate that Cosentino et al.'s suggestion of using RHF/3-21G/ECP geometries appears to be indeed a more robust, but not necessarily, more accurate recommendation to be adopted for the general lanthanide complex case. [Figure: see text].

Coordinate Families for the Schwarzschild Geometry Based on Radial Timelike Geodesics

NASA Technical Reports Server (NTRS)

Finch, Tehani K.

2015-01-01

We explore the connections between various coordinate systems associated with observersmoving inwardly along radial geodesics in the Schwarzschild geometry. Painleve-Gullstrand (PG) time is adapted to freely falling observers dropped from rest from infinity; Lake-Martel-Poisson (LMP) time coordinates are adapted to observers who start at infinity with non-zero initial inward velocity; Gautreau-Hoffmann time coordinates are adapted to observers dropped from rest from a finite distance from the black hole horizon.We construct from these an LMP family and a proper-time family of time coordinates, the intersection of which is PG time. We demonstrate that these coordinate families are distinct, but related, one-parameter generalizations of PG time, and show linkage to Lemaître coordinates as well.

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

NASA Technical Reports Server (NTRS)

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.

Tensor hierarchy and generalized Cartan calculus in SL(3) × SL(2) exceptional field theory

NASA Astrophysics Data System (ADS)

Hohm, Olaf; Wang, Yi-Nan

2015-04-01

We construct exceptional field theory for the duality group SL(3) × SL(2). The theory is defined on a space with 8 `external' coordinates and 6 `internal' coordinates in the (3, 2) fundamental representation, leading to a 14-dimensional generalized spacetime. The bosonic theory is uniquely determined by gauge invariance under generalized external and internal diffeomorphisms. The latter invariance can be made manifest by introducing higher form gauge fields and a so-called tensor hierarchy, which we systematically develop to much higher degree than in previous studies. To this end we introduce a novel Cartan-like tensor calculus based on a covariant nil-potent differential, generalizing the exterior derivative of conventional differential geometry. The theory encodes the full D = 11 or type IIB supergravity, respectively.

Ribbon networks for modeling navigable paths of autonomous agents in virtual environments.

PubMed

Willemsen, Peter; Kearney, Joseph K; Wang, Hongling

2006-01-01

This paper presents the Environment Description Framework (EDF) for modeling complex networks of intersecting roads and pathways in virtual environments. EDF represents information about the layout of streets and sidewalks, the rules that govern behavior on roads and walkways, and the locations of agents with respect to navigable structures. The framework serves as the substrate on which behavior programs for autonomous vehicles and pedestrians are built. Pathways are modeled as ribbons in space. The ribbon structure provides a natural coordinate frame for defining the local geometry of navigable surfaces. EDF includes a powerful runtime interface supported by robust and efficient code for locating objects on the ribbon network, for mapping between Cartesian and ribbon coordinates, and for determining behavioral constraints imposed by the environment.

EXAFS study of some coordination polymers of copper

NASA Astrophysics Data System (ADS)

Deshpande, A. P.

1995-02-01

The EXAFS spectra for (1) azelaic acid bis phenyl hydrazide, (2) azelaic acid bis 2,4 dinitro phenyl hydrazide and (3) sebacic acid bis phenyl hydrazide coordination polymers of copper were obtained using the EXAFS facility of the Daresbury Laboratory. The EXAFS analysis revealed that copper is surrounded by four nitrogen and two oxygen atoms in the first coordination shell, while the second coordination shell consists of two carbon atoms. This information suggests the octahedral geometry for the repeating units of polymeric complexes, in contrast to the square planar geometry previously proposed.

Analyzing Group Coordination when Solving Geometry Problems with Dynamic Geometry Software

ERIC Educational Resources Information Center

Oner, Diler

2013-01-01

In CSCL research, collaborative activity is conceptualized along various yet intertwined dimensions. When functioning within these multiple dimensions, participants make use of several resources, which can be social or content-related (and sometimes temporal) in nature. It is the effective coordination of these resources that appears to…

Information Business: Applying Infometry (Informational Geometry) in Cognitive Coordination and Genetic Programming for Electronic Information Packaging and Marketing.

ERIC Educational Resources Information Center

Tsai, Bor-sheng

1994-01-01

Describes the use of infometry, or informational geometry, to meet the challenges of information service businesses. Highlights include theoretical models for cognitive coordination and genetic programming; electronic information packaging; marketing electronic information products, including cost-benefit analyses; and recapitalization, including…

Implementing quantum Ricci curvature

NASA Astrophysics Data System (ADS)

Klitgaard, N.; Loll, R.

2018-05-01

Quantum Ricci curvature has been introduced recently as a new, geometric observable characterizing the curvature properties of metric spaces, without the need for a smooth structure. Besides coordinate invariance, its key features are scalability, computability, and robustness. We demonstrate that these properties continue to hold in the context of nonperturbative quantum gravity, by evaluating the quantum Ricci curvature numerically in two-dimensional Euclidean quantum gravity, defined in terms of dynamical triangulations. Despite the well-known, highly nonclassical properties of the underlying quantum geometry, its Ricci curvature can be matched well to that of a five-dimensional round sphere.

Geometerial description for a proposed aeroassist flight experiment vehicle

NASA Technical Reports Server (NTRS)

Cheatwood, F. M.; Dejarnette, F. J.; Hamilton, H. H., II

1986-01-01

One geometry currently under consideration for the Aeroassist Flight Experiment (AFE) vehicle is composed of several segments of simple general conics: an ellipsoidal nose tangent to an elliptical cone and a base skirt with the base plane raked relative to the body axis. An analytic representation for the body coordinates and first and second partial derivatives of this configuration has been developed. Equations are given which define the body radius and partial derivatives for a prescribed axial and circumferential position on the vehicle. The results for a sample case are tabulated and presented graphically.

Coordinate Families for the Schwarzschild Geometry Based on Radial Timelike Geodesics

NASA Technical Reports Server (NTRS)

Finch, Tehani K.

2015-01-01

We explore the connections between various coordinate systems associated with observers moving inwardly along radial geodesics in the Schwarzschild geometry. Painleve-Gullstrand (PG) time is adapted to freely falling observers dropped from rest from in nity; Lake-Martel-Poisson (LMP) time coordinates are adapted to observers who start at in nity with non-zero initial inward velocity; Gautreau-Ho mann (GH) time coordinates are adapted to observers dropped from rest from a nite distance from the black hole horizon. We construct from these an LMP family and a propertime family of time coordinates, the intersection of which is PG time. We demonstrate that these coordinate families are distinct, but related, one-parameter generalizations of PG time, and show linkage to Lema^tre coordinates as well.

Bending nanofibers into nanospirals: coordination chemistry as a tool for shaping hydrophobic assemblies.

PubMed

Kossoy, Elizaveta; Weissman, Haim; Rybtchinski, Boris

2015-01-02

In the current work, we demonstrate how coordination chemistry can be employed to direct self-assembly based on strong hydrophobic interactions. To investigate the influence of coordination sphere geometry on aqueous self-assembly, we synthesized complexes of the amphiphilic perylene diimide terpyridine ligand with the first-row transition-metal centers (zinc, cobalt, and nickel). In aqueous medium, aggregation of these complexes is induced by hydrophobic interactions between the ligands. However, the final shapes of the resulting assemblies depend on the preferred geometry of the coordination spheres typical for the particular metal center. The self-assembly process was characterized by UV/Vis spectroscopy, zeta potential measurements, and cryogenic transmission electron microscopy (cryo-TEM). Coordination of zinc(II) and cobalt(II) leads to the formation of unique nanospiral assemblies, whereas complexation of nickel(II) leads to the formation of straight nanofibers. Notably, coordination bonds are utilized not as connectors between elementary building blocks, but as directing interactions, enabling control over supramolecular geometry. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Back focal plane microscopic ellipsometer with internal reflection geometry

NASA Astrophysics Data System (ADS)

Otsuki, Soichi; Murase, Norio; Kano, Hiroshi

2013-05-01

A back focal plane (BFP) ellipsometer is presented to measure a thin film on a cover glass using an oil-immersion high-numerical-aperture objective lens. The internal reflection geometry lowers the pseudo Brewster angle (ϕB) to the range over which the light distribution is observed in BFP of the objective. A calculation based on Mueller matrix was developed to compute ellipsometric parameters from the intensity distribution on BFP. The center and radius of the partial reflection region below the critical angle were determined and used to define a polar coordinate on BFP. Harmonic components were computed from the intensities along the azimuth direction and transformed to ellipsometric parameters at multiple incident angles around ϕB. The refractive index and thickness of the film and the contributions of the objective effect were estimated at the same time by fitting.

Helicopter rotor wake geometry and its influence in forward flight. Volume 2: Wake geometry charts

NASA Technical Reports Server (NTRS)

Egolf, T. A.; Landgrebe, A. J.

1983-01-01

Isometric and projection view plots, inflow ratio nomographs, undistorted axial displacement nomographs, undistorted longitudinal and lateral coordinates, generalized axial distortion nomographs, blade/vortex passage charts, blade/vortex intersection angle nomographs, and fore and aft wake boundary charts are discussed. Example condition, in flow ratio, undistorted axial location, longitudinal and lateral coordinates, axial coordinates distortions, blade/tip vortex intersections, angle of intersection, and fore and aft wake boundaries are also discussed.

Rotating full- and reduced-dimensional quantum chemical models of molecules

NASA Astrophysics Data System (ADS)

Fábri, Csaba; Mátyus, Edit; Császár, Attila G.

2011-02-01

A flexible protocol, applicable to semirigid as well as floppy polyatomic systems, is developed for the variational solution of the rotational-vibrational Schrödinger equation. The kinetic energy operator is expressed in terms of curvilinear coordinates, describing the internal motion, and rotational coordinates, characterizing the orientation of the frame fixed to the nonrigid body. Although the analytic form of the kinetic energy operator might be very complex, it does not need to be known a priori within this scheme as it is constructed automatically and numerically whenever needed. The internal coordinates can be chosen to best represent the system of interest and the body-fixed frame is not restricted to an embedding defined with respect to a single reference geometry. The features of the technique mentioned make it especially well suited to treat large-amplitude nuclear motions. Reduced-dimensional rovibrational models can be defined straightforwardly by introducing constraints on the generalized coordinates. In order to demonstrate the flexibility of the protocol and the associated computer code, the inversion-tunneling of the ammonia (14NH3) molecule is studied using one, two, three, four, and six active vibrational degrees of freedom, within both vibrational and rovibrational variational computations. For example, the one-dimensional inversion-tunneling model of ammonia is considered also for nonzero rotational angular momenta. It turns out to be difficult to significantly improve upon this simple model. Rotational-vibrational energy levels are presented for rotational angular momentum quantum numbers J = 0, 1, 2, 3, and 4.

Evaluating transition state structures of vanadium-phosphatase protein complexes using shape analysis.

PubMed

Sánchez-Lombardo, Irma; Alvarez, Santiago; McLauchlan, Craig C; Crans, Debbie C

2015-06-01

Shape analysis of coordination complexes is well-suited to evaluate the subtle distortions in the trigonal bipyramidal (TBPY-5) geometry of vanadium coordinated in the active site of phosphatases and characterized by X-ray crystallography. Recent studies using the tau (τ) analysis support the assertion that vanadium is best described as a trigonal bipyramid, because this geometry is the ideal transition state geometry of the phosphate ester substrate hydrolysis (C.C. McLauchlan, B.J. Peters, G.R. Willsky, D.C. Crans, Coord. Chem. Rev. http://dx.doi.org/10.1016/j.ccr.2014.12.012 ; D.C. Crans, M.L. Tarlton, C.C. McLauchlan, Eur. J. Inorg. Chem. 2014, 4450-4468). Here we use continuous shape measures (CShM) analysis to investigate the structural space of the five-coordinate vanadium-phosphatase complexes associated with mechanistic transformations between the tetrahedral geometry and the five-coordinate high energy TBPY-5 geometry was discussed focusing on the protein tyrosine phosphatase 1B (PTP1B) enzyme. No evidence for square pyramidal geometries was observed in any vanadium-protein complexes. The shape analysis positioned the metal ion and the ligands in the active site reflecting the mechanism of the cleavage of the organic phosphate in a phosphatase. We identified the umbrella distortions to be directly on the reaction path between tetrahedral phosphate and the TBPY-5-types of high-energy species. The umbrella distortions of the trigonal bipyramid are therefore identified as being the most relevant types of transition state structures for the phosphoryl group transfer reactions for phosphatases and this may be related to the possibility that vanadium is an inhibitor for enzymes that support both exploded and five-coordinate transition states. Copyright © 2015 Elsevier Inc. All rights reserved.

Design and Analysis Tool for External-Compression Supersonic Inlets

NASA Technical Reports Server (NTRS)

Slater, John W.

2012-01-01

A computational tool named SUPIN has been developed to design and analyze external-compression supersonic inlets for aircraft at cruise speeds from Mach 1.6 to 2.0. The inlet types available include the axisymmetric outward-turning, two-dimensional single-duct, two-dimensional bifurcated-duct, and streamline-traced Busemann inlets. The aerodynamic performance is characterized by the flow rates, total pressure recovery, and drag. The inlet flowfield is divided into parts to provide a framework for the geometry and aerodynamic modeling and the parts are defined in terms of geometric factors. The low-fidelity aerodynamic analysis and design methods are based on analytic, empirical, and numerical methods which provide for quick analysis. SUPIN provides inlet geometry in the form of coordinates and surface grids useable by grid generation methods for higher-fidelity computational fluid dynamics (CFD) analysis. SUPIN is demonstrated through a series of design studies and CFD analyses were performed to verify some of the analysis results.

Geometric mechanics of periodic pleated origami.

PubMed

Wei, Z Y; Guo, Z V; Dudte, L; Liang, H Y; Mahadevan, L

2013-05-24

Origami structures are mechanical metamaterials with properties that arise almost exclusively from the geometry of the constituent folds and the constraint of piecewise isometric deformations. Here we characterize the geometry and planar and nonplanar effective elastic response of a simple periodically folded Miura-ori structure, which is composed of identical unit cells of mountain and valley folds with four-coordinated ridges, defined completely by two angles and two lengths. We show that the in-plane and out-of-plane Poisson's ratios are equal in magnitude, but opposite in sign, independent of material properties. Furthermore, we show that effective bending stiffness of the unit cell is singular, allowing us to characterize the two-dimensional deformation of a plate in terms of a one-dimensional theory. Finally, we solve the inverse design problem of determining the geometric parameters for the optimal geometric and mechanical response of these extreme structures.

Evaluation of a research circulation control airfoil using Navier-Stokes methods

NASA Technical Reports Server (NTRS)

Shrewsbury, George D.

1987-01-01

The compressible Reynolds time averaged Navier-Stokes equations were used to obtain solutions for flows about a two dimensional circulation control airfoil. The governing equations were written in conservation form for a body-fitted coordinate system and solved using an Alternating Direction Implicit (ADI) procedure. A modified algebraic eddy viscosity model was used to define the turbulent characteristics of the flow, including the wall jet flow over the Coanda surface at the trailing edge. Numerical results are compared to experimental data obtained for a research circulation control airfoil geometry. Excellent agreement with the experimental results was obtained.

FIDDLE: A Computer Code for Finite Difference Development of Linear Elasticity in Generalized Curvilinear Coordinates

NASA Technical Reports Server (NTRS)

Kaul, Upender K.

2005-01-01

A three-dimensional numerical solver based on finite-difference solution of three-dimensional elastodynamic equations in generalized curvilinear coordinates has been developed and used to generate data such as radial and tangential stresses over various gear component geometries under rotation. The geometries considered are an annulus, a thin annular disk, and a thin solid disk. The solution is based on first principles and does not involve lumped parameter or distributed parameter systems approach. The elastodynamic equations in the velocity-stress formulation that are considered here have been used in the solution of problems of geophysics where non-rotating Cartesian grids are considered. For arbitrary geometries, these equations along with the appropriate boundary conditions have been cast in generalized curvilinear coordinates in the present study.

Improving anterior deltoid activity in a musculoskeletal shoulder model - an analysis of the torque-feasible space at the sternoclavicular joint.

PubMed

Ingram, David; Engelhardt, Christoph; Farron, Alain; Terrier, Alexandre; Müllhaupt, Philippe

2016-01-01

Modelling the shoulder's musculature is challenging given its mechanical and geometric complexity. The use of the ideal fibre model to represent a muscle's line of action cannot always faithfully represent the mechanical effect of each muscle, leading to considerable differences between model-estimated and in vivo measured muscle activity. While the musculo-tendon force coordination problem has been extensively analysed in terms of the cost function, only few works have investigated the existence and sensitivity of solutions to fibre topology. The goal of this paper is to present an analysis of the solution set using the concepts of torque-feasible space (TFS) and wrench-feasible space (WFS) from cable-driven robotics. A shoulder model is presented and a simple musculo-tendon force coordination problem is defined. The ideal fibre model for representing muscles is reviewed and the TFS and WFS are defined, leading to the necessary and sufficient conditions for the existence of a solution. The shoulder model's TFS is analysed to explain the lack of anterior deltoid (DLTa) activity. Based on the analysis, a modification of the model's muscle fibre geometry is proposed. The performance with and without the modification is assessed by solving the musculo-tendon force coordination problem for quasi-static abduction in the scapular plane. After the proposed modification, the DLTa reaches 20% of activation.

Efficient Modeling of Gravity Fields Caused by Sources with Arbitrary Geometry and Arbitrary Density Distribution

NASA Astrophysics Data System (ADS)

Wu, Leyuan

2018-01-01

We present a brief review of gravity forward algorithms in Cartesian coordinate system, including both space-domain and Fourier-domain approaches, after which we introduce a truly general and efficient algorithm, namely the convolution-type Gauss fast Fourier transform (Conv-Gauss-FFT) algorithm, for 2D and 3D modeling of gravity potential and its derivatives due to sources with arbitrary geometry and arbitrary density distribution which are defined either by discrete or by continuous functions. The Conv-Gauss-FFT algorithm is based on the combined use of a hybrid rectangle-Gaussian grid and the fast Fourier transform (FFT) algorithm. Since the gravity forward problem in Cartesian coordinate system can be expressed as continuous convolution-type integrals, we first approximate the continuous convolution by a weighted sum of a series of shifted discrete convolutions, and then each shifted discrete convolution, which is essentially a Toeplitz system, is calculated efficiently and accurately by combining circulant embedding with the FFT algorithm. Synthetic and real model tests show that the Conv-Gauss-FFT algorithm can obtain high-precision forward results very efficiently for almost any practical model, and it works especially well for complex 3D models when gravity fields on large 3D regular grids are needed.

Unified Lunar Control Network 2005 and Topographic Model

NASA Technical Reports Server (NTRS)

Archinal, B. A.; Rosiek, M. R.; Redding, B. L.

2005-01-01

There are currently two generally accepted lunar control networks. These are the Unified Lunar Control Network (ULCN) and the Clementine Lunar Control Network (CLCN), both derived by M. Davies and T. Colvin at RAND. We address here our efforts to merge and improve these networks into a new ULCN. The ULCN was described in the last major publication about a lunar control network. The statistics on this and the other networks discussed here. Images for this network are from the Apollo, Mariner 10, and Galileo missions, and Earth-based photographs. The importance of this network is that its accuracy is relatively well quantified and published information on the network is available. The CLCN includes measurements on 43,871 Clementine 750-nm images - the largest planetary control network ever computed. This purpose of this network was to determine the geometry for the Clementine Basemap Mosiac (CBM). The geometry of that mosaic was used to produce the Clementine UVVIS digital image model and the Near-Infrared Global Multispectral Map of the Moon from Clementine. Through the extensive use of these products, they and the underlying CLCN in effect define the generally accepted current coordinate system for reporting and describing the location of lunar coordinates. However, no publication describes the CLCN itself.

The trigonal prism in coordination chemistry.

PubMed

Cremades, Eduard; Echeverría, Jorge; Alvarez, Santiago

2010-09-10

Herein we analyze the accessibility of the trigonal-prismatic geometry to metal complexes with different electron configurations, as well as the ability of several hexadentate ligands to favor that coordination polyhedron. Our study combines i) a structural database analysis of the occurrence of the prismatic geometry throughout the transition-metal series, ii) a qualitative molecular orbital analysis of the distortions expected for a trigonal-prismatic geometry, and iii) a computational study of complexes of several transition-metal ions with different hexadentate ligands. Also the tendency of specific electron configurations to present a cis bond-stretch Jahn-Teller distortion is analyzed.

Simultaneous calibration phantom commission and geometry calibration in cone beam CT

NASA Astrophysics Data System (ADS)

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.

Effects of Measurement Geometry on Spectral Reflectance and Color

DTIC Science & Technology

1998-01-01

calibration of outdoor color imagery were made using integrating sphere and 45°/0° geometry. The differing results are discussed using CIELAB linear... CIELAB color coordinate results were obtained for different measurement geometries. Such results should affect the digital photographic measurements...measurement geometry on spectral reflectance and CIELAB values using integrating sphere and 45°/0° measurement geometries. An example of the phenomenology

Characterization of Trinuclear Oxo Bridged Cobalt Complexes in Isolation

NASA Astrophysics Data System (ADS)

Lang, Johannes; Fries, Daniela V.; Niedner-Schatteburg, Gereon

2018-05-01

This study elucidates molecular structures, fragmentation pathways and relative stabilities of isolated trinuclear oxo bridged cobalt complexes of the structural type [Co3O(OAc)6(Py)n]+ (OAc=acetate, Py=pyridine, n=0, 1, 2, 3). We present infrared multiple photon dissociation (IR-MPD) spectra in combination with quantum chemical calculations. They indicate that the coordination of axial pyridine ligands to the [Co3O(OAc)6]+ subunit disturbs the triangular geometry of the Co3O core. [Co3O(OAc)6]+ exhibits a nearly equilateral triangular Co3O core geometry. The coordination of one or two pyridine ligands disturbs this arrangement resulting in isosceles triangular Co3O core geometries (in the cases of n=1 and 2). Coordination of three pyridine ligands (n=3) results in an equilateral triangular Co3O core geometry as in the case of n=0. Collision induced dissociation (CID) studies reveal that the complexes undergo a consecutive elimination of pyridine and acetate ligands with increasing excitation energy. Relative stabilities of the complexes decrease with the number of coordinated pyridine ligands. The presented results help to gain a fundamental insight into the molecular structure of trinuclear oxo bridged cobalt complexes void of any external effects such as crystal packing or solvation.

WOLF: a computer code package for the calculation of ion beam trajectories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vogel, D.L.

1985-10-01

The WOLF code solves POISSON'S equation within a user-defined problem boundary of arbitrary shape. The code is compatible with ANSI FORTRAN and uses a two-dimensional Cartesian coordinate geometry represented on a triangular lattice. The vacuum electric fields and equipotential lines are calculated for the input problem. The use may then introduce a series of emitters from which particles of different charge-to-mass ratios and initial energies can originate. These non-relativistic particles will then be traced by WOLF through the user-defined region. Effects of ion and electron space charge are included in the calculation. A subprogram PISA forms part of this codemore » and enables optimization of various aspects of the problem. The WOLF package also allows detailed graphics analysis of the computed results to be performed.« less

Euclid and Descartes: A Partnership.

ERIC Educational Resources Information Center

Wasdovich, Dorothy Hoy

1991-01-01

Presented is a method of reorganizing a high school geometry course to integrate coordinate geometry together with Euclidean geometry at an earlier stage in the course, thus enabling students to prove subsequent theorems from either perspective. Several examples contrasting different proofs from both perspectives are provided. (MDH)

Applications of several spectral techniques to characterize coordination compounds derived from 2,6-diacetylpyridine derivative

NASA Astrophysics Data System (ADS)

Chandra, Sulekh; Sharma, Amit Kumar

2009-09-01

The coordination compounds of Cr III, Mn II and Co II metal ions derived from quinquedentate 2,6-diacetylpyridine derivative have been synthesized and characterized by using the various physicochemical studies like stoichiometric, molar conductivity and magnetic, and spectral techniques like IR, NMR, mass, UV and EPR. The general stoichiometries of the complexes are found to be [Cr(H 2L)X] and [M(HL)X], where M = Mn(II) and Co(II); H 2L = dideprotonated ligand, HL = monodeprotonated ligand and X = NO 3-, Cl - and OAc -. The studies reveal that the complexes possess monomeric compositions with six coordinated octahedral geometry (Cr III and Mn II complexes) and six coordinated tetragonal geometry (Co II complexes).

[1,2-Bis(diisopropyl-phosphan-yl)ethane-κ(2) P,P'](carbonato-κ(2) O,O')nickel(II).

PubMed

Morales-Becerril, Illan; Flores-Alamo, Marcos; Garcia, Juventino J

2013-04-01

In the crystal of the title compound, [Ni(CO3)(C14H32P2)], the metal center in each of three independent mol-ecules shows slight tetra-hedral distortion from ideal square-planar coordination geometry, with angles between the normals to the planes defined by the cis-P-Ni-P and cis-O-Ni-O fragments of 3.92 (17), 0.70 (16) and 2.17 (14)° in the three mol-ecules. In the crystal, there are inter-molecular C-H⋯O hydrogen bonds that show a laminar growth in the ab plane.

Path following control of planar snake robots using virtual holonomic constraints: theory and experiments.

PubMed

Rezapour, Ehsan; Pettersen, Kristin Y; Liljebäck, Pål; Gravdahl, Jan T; Kelasidi, Eleni

This paper considers path following control of planar snake robots using virtual holonomic constraints. In order to present a model-based path following control design for the snake robot, we first derive the Euler-Lagrange equations of motion of the system. Subsequently, we define geometric relations among the generalized coordinates of the system, using the method of virtual holonomic constraints. These appropriately defined constraints shape the geometry of a constraint manifold for the system, which is a submanifold of the configuration space of the robot. Furthermore, we show that the constraint manifold can be made invariant by a suitable choice of feedback. In particular, we analytically design a smooth feedback control law to exponentially stabilize the constraint manifold. We show that enforcing the appropriately defined virtual holonomic constraints for the configuration variables implies that the robot converges to and follows a desired geometric path. Numerical simulations and experimental results are presented to validate the theoretical approach.

The parametrization of radio source coordinates in VLBI and its impact on the CRF

NASA Astrophysics Data System (ADS)

Karbon, Maria; Heinkelmann, Robert; Mora-Diaz, Julian; Xu, Minghui; Nilsson, Tobias; Schuh, Harald

2016-04-01

Usually celestial radio sources in the celestial reference frame (CRF) catalog are divided in three categories: defining, special handling, and others. The defining sources are those used for the datum realization of the celestial reference frame, i.e. they are included in the No-Net-Rotation (NNR) constraints to maintain the axis orientation of the CRF, and are modeled with one set of totally constant coordinates. At the current level of precision, the choice of the defining sources has a significant effect on the coordinates. For the ICRF2 295 sources were chosen as defining sources, based on their geometrical distribution, statistical properties, and stability. The number of defining sources is a compromise between the reliability of the datum, which increases with the number of sources, and the noise which is introduced by each source. Thus, the optimal number of defining sources is a trade-off between reliability, geometry, and precision. In the ICRF2 only 39 of sources were sorted into the special handling group as they show large fluctuations in their position, therefore they are excluded from the NNR conditions and their positions are normally estimated for each VLBI session instead of as global parameters. All the remaining sources are classified as others. However, a large fraction of these unstable sources show other favorable characteristics, e.g. large flux density (brightness) and a long history of observations. Thus, it would prove advantageous including these sources into the NNR condition. However, the instability of these objects inhibit this. If the coordinate model of these sources would be extended, it would be possible to use these sources for the NNR condition as well. All other sources are placed in the "others" group. This is the largest group of sources, containing those which have not shown any very problematic behavior, but still do not fulfill the requirements for defining sources. Studies show that the behavior of each source can vary dramatically in time. Hence, each source would have to be modeled individually. Considering this, the shear amount of sources, in our study more than 600 are included, sets practical limitations. We decided to use the multivariate adaptive regression splines (MARS) procedure to parametrize the source coordinates, as they allow a great deal of automation as it combines recursive partitioning and spline fitting in an optimal way. The algorithm finds the ideal knot positions for the splines and thus the best number of polynomial pieces to fit the data. We investigate linear and cubic splines determined by MARS to "human" determined linear splines and their impact on the CRF. Within this work we try to answer the following questions: How can we find optimal criteria for the definition of the defining and unstable sources? What are the best polynomials for the individual categories? How much can we improve the CRF by extending the parametrization of the sources?

Fuzzy Logic for Incidence Geometry

PubMed Central

2016-01-01

The paper presents a mathematical framework for approximate geometric reasoning with extended objects in the context of Geography, in which all entities and their relationships are described by human language. These entities could be labelled by commonly used names of landmarks, water areas, and so forth. Unlike single points that are given in Cartesian coordinates, these geographic entities are extended in space and often loosely defined, but people easily perform spatial reasoning with extended geographic objects “as if they were points.” Unfortunately, up to date, geographic information systems (GIS) miss the capability of geometric reasoning with extended objects. The aim of the paper is to present a mathematical apparatus for approximate geometric reasoning with extended objects that is usable in GIS. In the paper we discuss the fuzzy logic (Aliev and Tserkovny, 2011) as a reasoning system for geometry of extended objects, as well as a basis for fuzzification of the axioms of incidence geometry. The same fuzzy logic was used for fuzzification of Euclid's first postulate. Fuzzy equivalence relation “extended lines sameness” is introduced. For its approximation we also utilize a fuzzy conditional inference, which is based on proposed fuzzy “degree of indiscernibility” and “discernibility measure” of extended points. PMID:27689133

Modelos estereoquimicos na quimica de coordenacao e organometalica de lantanideos e actinideos: aplicacoes a complexos de torio (iv) com boratos de polipirazolilo (Stereochemical models in lanthanide and actinide coordination and organometallic chemistry: Applications to thorium (IV) complexes with polypyrazolylborates). Doctoral thesis

DOE Office of Scientific and Technical Information (OSTI.GOV)

de Almeida, J.C.M.

1990-01-01

A detailed analysis is made of two stereochemical models commonly used in lanthanide and actinide coordination and organometallic chemistry. Li Xing-fu's Cone Packing Model and K. N. Raymond's Ionic Model. Corrections are introduced in the first model as a basis to discuss the stability and structure of known complexes. A Steric Coordination Number is defined for the second model, based on the solid angle to correlate metal-ligand distances in complexes with the ionic radii of the elements and to assign effective radii to the ligands, related to the donating power of the coordinating atoms. As an application of the models,more » the syntheses and characterizations of thorium(IV) complexes with polypyrazolylborates. (HBPz3) {sup -1} and (HB(3.5-Me2Pz)3) {sup -1}, and alkoxides, aryloxides, carboxylates, amides, thiolates, alkyls and cyclopentadienyl are described and their stabilities discussed. The geometries of the complexes in the solid and in solution are discussed and a mechanism is proposed to explain the fluxionality in solution of the complexes with (HBPz3) {sup -1}.« less

Developing a MATLAB(registered)-Based Tool for Visualization and Transformation

NASA Technical Reports Server (NTRS)

Anderton, Blake J.

2003-01-01

An important step in the structural design and development of spacecraft is the experimental identification of a structure s modal characteristics, such as its natural frequencies and modes of vibration. These characteristics are vital to developing a representative model of any given structure or analyzing the range of input frequencies that can be handled by a particular structure. When setting up such a representative model of a structure, careful measurements using precision equipment (such as accelerometers and instrumented hammers) must be made on many individual points of the structure in question. The coordinate location of each data point is used to construct a wireframe geometric model of the structure. Response measurements obtained from the accelerometers is used to generate the modal shapes of the particular structure. Graphically, this is displayed as a combination of the ways a structure will ideally respond to a specified force input. Two types of models of the tested structure are often used in modal analysis: an analytic model showing expected behavior of the structure, and an experimental model showing measured results due to observed phenomena. To evaluate the results from the experimental model, a comparison of analytic and experimental results must be made between the two models. However, comparisons between these two models become difficult when the two coordinate orientations differ in a manner such that results are displayed in an unclear fashion. Such a problem proposes the need for a tool that not only communicates a graphical image of a structure s wireframe geometry based on various measurement locations (called nodes), but also allows for a type of transformation of the image s coordinate geometry so that a model s coordinate orientation is made to match the orientation of another model. Such a tool should also be designed so that it is able to construct coordinate geometry based on many different listings of node locations and is able to transform the wireframe coordinate orientation to match almost any possible orientation (i.e. it should not be a problem specific application) if it is to be of much value in modal analysis. Also, since universal files are used to store modal parameters and wireframe geometry, the tool must be able to read and extract information from universal files and use these files to exchange model data.The purpose of this project is to develop such a tool as a computer graphical user interface (GUI) capable of performing the following tasks: 1) Browsing for a particular universal file within the computer directory and displaying the name of this file to the screen; 2) Plotting each of the nodes within the universal file in a useful, descriptive, and easily understood figure; 3) Reading the node numbers from the selected file and listing these node numbers to the user for selection in an easily accessible format; 4) Allowing for user selection of a new model orientation defined by three selected nodes; and 5) Allowing the user to specify a directory to which the transformed model s node locations will be saved, and saving the transformed node locations to the specified file.

Identification of the iron oxidation state and coordination geometry in iron oxide- and zeolite-based catalysts using pre-edge XAS analysis.

PubMed

Boubnov, Alexey; Lichtenberg, Henning; Mangold, Stefan; Grunwaldt, Jan Dierk

2015-03-01

Analysis of the oxidation state and coordination geometry using pre-edge analysis is attractive for heterogeneous catalysis and materials science, especially for in situ and time-resolved studies or highly diluted systems. In the present study, focus is laid on iron-based catalysts. First a systematic investigation of the pre-edge region of the Fe K-edge using staurolite, FePO4, FeO and α-Fe2O3 as reference compounds for tetrahedral Fe(2+), tetrahedral Fe(3+), octahedral Fe(2+) and octahedral Fe(3+), respectively, is reported. In particular, high-resolution and conventional X-ray absorption spectra are compared, considering that in heterogeneous catalysis and material science a compromise between high-quality spectroscopic data acquisition and simultaneous analysis of functional properties is required. Results, which were obtained from reference spectra acquired with different resolution and quality, demonstrate that this analysis is also applicable to conventionally recorded pre-edge data. For this purpose, subtraction of the edge onset is preferentially carried out using an arctangent and a first-degree polynomial, independent of the resolution and quality of the data. For both standard and high-resolution data, multiplet analysis of pre-edge features has limitations due to weak transitions that cannot be identified. On the other hand, an arbitrary empirical peak fitting assists the analysis in that non-local transitions can be isolated. The analysis of the oxidation state and coordination geometry of the Fe sites using a variogram-based method is shown to be effective for standard-resolution data and leads to the same results as for high-resolution spectra. This method, validated by analysing spectra of reference compounds and their well defined mixtures, is finally applied to track structural changes in a 1% Fe/Al2O3 and a 0.5% Fe/BEA zeolite catalyst during reduction in 5% H2/He. The results, hardly accessible by other techniques, show that Fe(3+) is transformed into Fe(2+), while the local Fe-O coordination number of 4-5 is maintained, suggesting that the reduction involves a rearrangement of the oxygen neighbours rather than their removal. In conclusion, the variogram-based analysis of Fe K-edge spectra proves to be very useful in catalysis research.

Synthesis and Fluorescence Properties of Structurally Characterized Heterobimetalic Cu(II)⁻Na(I) Bis(salamo)-Based Complex Bearing Square Planar, Square Pyramid and Triangular Prism Geometries of Metal Centers.

PubMed

Dong, Xiu-Yan; Zhao, Qing; Wei, Zhi-Li; Mu, Hao-Ran; Zhang, Han; Dong, Wen-Kui

2018-04-25

A novel heterotrinuclear complex [Cu₂(L)Na( µ -NO₃)]∙CH₃OH∙CHCl₃ derived from a symmetric bis(salamo)-type tetraoxime H₄L having a naphthalenediol unit, was prepared and structurally characterized via means of elemental analyses, UV-Vis, FT-IR, fluorescent spectra and single-crystal X-ray diffraction. The heterobimetallic Cu(II)⁻Na(I) complex was acquired via the reaction of H₄L with 2 equivalents of Cu(NO₃)₂·2H₂O and 1 equivalent of NaOAc. Clearly, the heterotrinuclear Cu(II)⁻Na(I) complex has a 1:2:1 ligand-to-metal (Cu(II) and Na(I)) ratio. X-ray diffraction results exhibited the different geometric behaviors of the Na(I) and Cu(II) atoms in the heterotrinuclear complex; the both Cu(II) atoms are sited in the N₂O₂ coordination environments of fully deprotonated (L) 4− unit. One Cu(II) atom (Cu1) is five-coordinated and possesses a geometry of slightly distorted square pyramid, while another Cu(II) atom (Cu2) is four-coordination possessing a square planar coordination geometry. Moreover, the Na(I) atom is in the O₆ cavity and adopts seven-coordination with a geometry of slightly distorted single triangular prism. In addition, there are abundant supramolecular interactions in the Cu(II)⁻Na(I) complex. The fluorescence spectra showed the Cu(II)⁻Na(I) complex possesses a significant fluorescent quenching and exhibited a hypsochromic-shift compared with the ligand H₄L.

Disclosure of key stereoelectronic factors for efficient H2 binding and cleavage in the active site of [NiFe]-hydrogenases.

PubMed

Bruschi, Maurizio; Tiberti, Matteo; Guerra, Alessandro; De Gioia, Luca

2014-02-05

A comparative analysis of a series of DFT models of [NiFe]-hydrogenases, ranging from minimal NiFe clusters to very large systems including both the first and second coordination sphere of the bimetallic cofactor, was carried out with the aim of unraveling which stereoelectronic properties of the active site of [NiFe]-hydrogenases are crucial for efficient H2 binding and cleavage. H2 binding to the Ni-SIa redox state is energetically favored (by 4.0 kcal mol(-1)) only when H2 binds to Ni, the NiFe metal cluster is in a low spin state, and the Ni cysteine ligands have a peculiar seesaw coordination geometry, which in the enzyme is stabilized by the protein environment. The influence of the Ni coordination geometry on the H2 binding affinity was then quantitatively evaluated and rationalized analyzing frontier molecular orbitals and populations. Several plausible reaction pathways leading to H2 cleavage were also studied. It turned out that a two-step pathway, where H2 cleavage takes place on the Ni-SIa redox state of the enzyme, is characterized by very low reaction barriers and favorable reaction energies. More importantly, the seesaw coordination geometry of Ni was found to be a key feature for facile H2 cleavage. The discovery of the crucial influence of the Ni coordination geometry on H2 binding and activation in the active site of [NiFe]-hydrogenases could be exploited in the design of novel biomimetic synthetic catalysts.

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

DTIC Science & Technology

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

Geometry with Coordinates, Student's Text, Part II, Unit 48. Revised Edition.

ERIC Educational Resources Information Center

Allen, Frank B.; And Others

This is part two of a two-part SMSG geometry text for high school students. One of the goals of the text is the development of analytic geometry hand-in-hand with synthetic geometry. The authors emphasize that both are deductive systems and that it is useful to have more than one mode of attack in solving problems. The text begins the development…

Synthesis, and structural characterization of mixed ligand copper(II) complexes of N,N,N‧,N'-tetramethylethylenediamine incorporating carboxylates

NASA Astrophysics Data System (ADS)

Batool, Syeda Shahzadi; Gilani, Syeda Rubina; Tahir, Muhammad Nawaz; Rüffer, Tobias

2017-11-01

Two ternary copper(II) complexes of N,N,N‧,N'-tetramethylethylenediamine (tmen = C6H16N2) with benzoic acid and p-aminobenzoic acid, having the formula [Cu(tmen)(BA)2(H2O)2] (1), and [Cu(tmen)(pABA)2]. 1/2 CH3OH (2) {(Where BA1- = benzoate1- (C6H5CO21-), pABA1- = p-aminobenzoate1- (p-H2NC6H5CO21-)} have been prepared and characterized by elemental combustion analysis, Uv-Visible spectroscopy, FT-IR spectroscopy, thermal, and single crystal X-ray diffraction analyses. The complex 1 is a monomer with distorted octahedral geometry. In its CuN2O4 chromophore, the Cu(II) centre is coordinated by two N atoms of a symmetrically chelating tmen ligand, by two carboxylate-O atoms from two monodentate benzoate1- anions, and by two apical aqua-O atoms, which define the distorted octahedral structure. The complex 2 is a monomer with a distorted square planar coordination geometry. In CuN2O2 chromophore, tmen is coordinated to Cu(II) ion in a chelating bidentate fashion, while the two p-aminobenzoate1- anions coordinate to Cu(II) centre through their carboxylate-O atoms in a monodentate manner, forming a square planar structure. The observed difference between asymmetric ѵas(OCO) and symmetric ѵs(OCO) stretching IR vibrations of the carboxylate moieties for 1 and 2 is 220 cm-1 and 232 cm-1, respectively, which suggests monodentate coordination mode (Δν OCO>200) of the carboxylate groups to Cu(II) ion. Thermogravimetric studies of 1 indicates removal of two water molecules at 171 °C, elimination of a tmen upto 529 °C and of two benzoate groups upto 931 °C. In tga curve of 2, methanol is lost upto 212 °C, while tmen is lost from 212 to 993 °C. The antibacterial activities of these new compounds against various bacterial strains were also investigated.

Trumpet slices in Kerr spacetimes.

PubMed

Dennison, Kenneth A; Baumgarte, Thomas W; Montero, Pedro J

2014-12-31

We introduce a new time-independent family of analytical coordinate systems for the Kerr spacetime representing rotating black holes. We also propose a (2+1)+1 formalism for the characterization of trumpet geometries. Applying this formalism to our new family of coordinate systems we identify, for the first time, analytical and stationary trumpet slices for general rotating black holes, even for charged black holes in the presence of a cosmological constant. We present results for metric functions in this slicing and analyze the geometry of the rotating trumpet surface.

Biangular Coordinates Redux: Discovering a New Kind of Geometry

ERIC Educational Resources Information Center

Winkel, Brian; Naylor, Michael

2010-01-01

Biangular coordinates specify a point on the plane by two angles giving the intersection of two rays emanating from two fixed poles. This is a dual of Cartesian coordinates wherein a point on the plane is described by two distances. Biangular coordinates, first written about in 1803 in France, were subsequently studied in Britain at the end of the…

Proof in Transformation Geometry

ERIC Educational Resources Information Center

Bell, A. W.

1971-01-01

The first of three articles showing how inductively-obtained results in transformation geometry may be organized into a deductive system. This article discusses two approaches to enlargement (dilatation), one using coordinates and the other using synthetic methods. (MM)

Three-Dimensional Modeling of Aircraft High-Lift Components with Vehicle Sketch Pad

NASA Technical Reports Server (NTRS)

Olson, Erik D.

2016-01-01

Vehicle Sketch Pad (OpenVSP) is a parametric geometry modeler that has been used extensively for conceptual design studies of aircraft, including studies using higher-order analysis. OpenVSP can model flap and slat surfaces using simple shearing of the airfoil coordinates, which is an appropriate level of complexity for lower-order aerodynamic analysis methods. For three-dimensional analysis, however, there is not a built-in method for defining the high-lift components in OpenVSP in a realistic manner, or for controlling their complex motions in a parametric manner that is intuitive to the designer. This paper seeks instead to utilize OpenVSP's existing capabilities, and establish a set of best practices for modeling high-lift components at a level of complexity suitable for higher-order analysis methods. Techniques are described for modeling the flap and slat components as separate three-dimensional surfaces, and for controlling their motion using simple parameters defined in the local hinge-axis frame of reference. To demonstrate the methodology, an OpenVSP model for the Energy-Efficient Transport (EET) AR12 wind-tunnel model has been created, taking advantage of OpenVSP's Advanced Parameter Linking capability to translate the motions of the high-lift components from the hinge-axis coordinate system to a set of transformations in OpenVSP's frame of reference.

A finite element method for solving the shallow water equations on the sphere

NASA Astrophysics Data System (ADS)

Comblen, Richard; Legrand, Sébastien; Deleersnijder, Eric; Legat, Vincent

Within the framework of ocean general circulation modeling, the present paper describes an efficient way to discretize partial differential equations on curved surfaces by means of the finite element method on triangular meshes. Our approach benefits from the inherent flexibility of the finite element method. The key idea consists in a dialog between a local coordinate system defined for each element in which integration takes place, and a nodal coordinate system in which all local contributions related to a vectorial degree of freedom are assembled. Since each element of the mesh and each degree of freedom are treated in the same way, the so-called pole singularity issue is fully circumvented. Applied to the shallow water equations expressed in primitive variables, this new approach has been validated against the standard test set defined by [Williamson, D.L., Drake, J.B., Hack, J.J., Jakob, R., Swarztrauber, P.N., 1992. A standard test set for numerical approximations to the shallow water equations in spherical geometry. Journal of Computational Physics 102, 211-224]. Optimal rates of convergence for the P1NC-P1 finite element pair are obtained, for both global and local quantities of interest. Finally, the approach can be extended to three-dimensional thin-layer flows in a straightforward manner.

On the Use of CAD-Native Predicates and Geometry in Surface Meshing

NASA Technical Reports Server (NTRS)

Aftosmis, M. J.

1999-01-01

Several paradigms for accessing CAD geometry during surface meshing for CFD are discussed. File translation, inconsistent geometry engines and non-native point construction are all identified as sources of non-robustness. The paper argues in favor of accessing CAD parts and assemblies in their native format, without translation, and for the use of CAD-native predicates and constructors in surface mesh generation. The discussion also emphasizes the importance of examining the computational requirements for exact evaluation of triangulation predicates during surface meshing. The native approach is demonstrated through an algorithm for the generation of closed manifold surface triangulations from CAD geometry. CAD parts and assemblies are used in their native format, and a part's native geometry engine is accessed through a modeler-independent application programming interface (API). In seeking a robust and fully automated procedure, the algorithm is based on a new physical space manifold triangulation technique specially developed to avoid robustness issues associated with poorly conditioned mappings. In addition, this approach avoids the usual ambiguities associated with floating-point predicate evaluation on constructed coordinate geometry in a mapped space. The technique is incremental, so that each new site improves the triangulation by some well defined quality measure. The algorithm terminates after achieving a prespecified measure of mesh quality and produces a triangulation such that no angle is less than a given angle bound, a or greater than pi - 2alpha. This result also sets bounds on the maximum vertex degree, triangle aspect-ratio and maximum stretching rate for the triangulation. In addition to the output triangulations for a variety of CAD parts, the discussion presents related theoretical results which assert the existence of such an angle bound, and demonstrate that maximum bounds of between 25 deg and 30 deg may be achieved in practice.

The perception of geometrical structure from congruence

NASA Technical Reports Server (NTRS)

Lappin, Joseph S.; Wason, Thomas D.

1989-01-01

The principle function of vision is to measure the environment. As demonstrated by the coordination of motor actions with the positions and trajectories of moving objects in cluttered environments and by rapid recognition of solid objects in varying contexts from changing perspectives, vision provides real-time information about the geometrical structure and location of environmental objects and events. The geometric information provided by 2-D spatial displays is examined. It is proposed that the geometry of this information is best understood not within the traditional framework of perspective trigonometry, but in terms of the structure of qualitative relations defined by congruences among intrinsic geometric relations in images of surfaces. The basic concepts of this geometrical theory are outlined.

[1,2-Bis(diisopropyl­phosphan­yl)ethane-κ2 P,P′](carbonato-κ2 O,O′)nickel(II)

PubMed Central

Morales-Becerril, Illan; Flores-Alamo, Marcos; Garcia, Juventino J.

2013-01-01

In the crystal of the title compound, [Ni(CO3)(C14H32P2)], the metal center in each of three independent mol­ecules shows slight tetra­hedral distortion from ideal square-planar coordination geometry, with angles between the normals to the planes defined by the cis-P—Ni—P and cis-O—Ni—O fragments of 3.92 (17), 0.70 (16) and 2.17 (14)° in the three mol­ecules. In the crystal, there are inter­molecular C—H⋯O hydrogen bonds that show a laminar growth in the ab plane. PMID:23633999

Connective Tissue Characteristics around Healing Abutments of Different Geometries: New Methodological Technique under Circularly Polarized Light.

PubMed

Delgado-Ruiz, Rafael Arcesio; Calvo-Guirado, Jose Luis; Abboud, Marcus; Ramirez-Fernandez, Maria Piedad; Maté-Sánchez de Val, José Eduardo; Negri, Bruno; Gomez-Moreno, Gerardo; Markovic, Aleksa

2015-08-01

To describe contact, thickness, density, and orientation of connective tissue fibers around healing abutments of different geometries by means of a new method using coordinates. Following the bilateral extraction of mandibular premolars (P2, P3, and P4) from six fox hound dogs and a 2-month healing period, 36 titanium implants were inserted, onto which two groups of healing abutments of different geometry were screwed: Group A (concave abutments) and Group B (wider healing abutment). After 3 months the animals were sacrificed and samples extracted containing each implant and surrounding soft and hard tissues. Histological analysis was performed without decalcifying the samples by means of circularly polarized light under optical microscope and a system of vertical and horizontal coordinates across all the connective tissue in an area delimited by the implant/abutment, epithelium, and bone tissue. In no case had the connective tissue formed a connection to the healing abutment/implant in the internal zone; a space of 35 ± 10 μm separated the connective tissue fibers from the healing abutment surface. The total thickness of connective tissue in the horizontal direction was significantly greater in the medial zone in Group B than in Group A (p < .05). The orientation of the fibers varied according to the coordinate area so that internal coordinates showed a higher percentage of parallel fibers in Group A (p < .05) and a higher percentage of oblique fibers in Group B (p < .05); medial coordinates showed more oblique fibers (p < .05); and the area of external coordinates showed the highest percentage of perpendicular fibers (p < .05). The fiber density was higher in the basal and medial areas (p < .05). Abutment geometry influences the orientation of collagen fibers; therefore, an abutment with a profile wider than the implant platform favors oblique and perpendicular orientation of collagen fibers and greater connective tissue thickness. © 2013 Wiley Periodicals, Inc.

Metal-centred azaphosphatriptycene gear with a photo- and thermally driven mechanical switching function based on coordination isomerism.

PubMed

Ube, Hitoshi; Yasuda, Yoshihiro; Sato, Hiroyasu; Shionoya, Mitsuhiko

2017-02-08

Metal ions can serve as a centre of molecular motions due to their coordination geometry, reversible bonding nature and external stimuli responsiveness. Such essential features of metal ions have been utilized for metal-mediated molecular machines with the ability to motion switch via metallation/demetallation or coordination number variation at the metal centre; however, motion switching based on the change in coordination geometry remain largely unexplored. Herein, we report a Pt II -centred molecular gear that demonstrates control of rotor engagement and disengagement based on photo- and thermally driven cis-trans isomerization at the Pt II centre. This molecular rotary motion transmitter has been constructed from two coordinating azaphosphatriptycene rotators and one Pt II ion as a stator. Isomerization between an engaged cis-form and a disengaged trans-form is reversibly driven by ultraviolet irradiation and heating. Such a photo- and thermally triggered motional interconversion between engaged/disengaged states on a metal ion would provide a selector switch for more complex interlocking systems.

Euclidean sections of protein conformation space and their implications in dimensionality reduction

PubMed Central

Duan, Mojie; Li, Minghai; Han, Li; Huo, Shuanghong

2014-01-01

Dimensionality reduction is widely used in searching for the intrinsic reaction coordinates for protein conformational changes. We find the dimensionality–reduction methods using the pairwise root–mean–square deviation as the local distance metric face a challenge. We use Isomap as an example to illustrate the problem. We believe that there is an implied assumption for the dimensionality–reduction approaches that aim to preserve the geometric relations between the objects: both the original space and the reduced space have the same kind of geometry, such as Euclidean geometry vs. Euclidean geometry or spherical geometry vs. spherical geometry. When the protein free energy landscape is mapped onto a 2D plane or 3D space, the reduced space is Euclidean, thus the original space should also be Euclidean. For a protein with N atoms, its conformation space is a subset of the 3N-dimensional Euclidean space R3N. We formally define the protein conformation space as the quotient space of R3N by the equivalence relation of rigid motions. Whether the quotient space is Euclidean or not depends on how it is parameterized. When the pairwise root–mean–square deviation is employed as the local distance metric, implicit representations are used for the protein conformation space, leading to no direct correspondence to a Euclidean set. We have demonstrated that an explicit Euclidean-based representation of protein conformation space and the local distance metric associated to it improve the quality of dimensionality reduction in the tetra-peptide and β–hairpin systems. PMID:24913095

Electronic structure and reactivity of three-coordinate iron complexes.

PubMed

Holland, Patrick L

2008-08-01

[Reaction: see text]. The identity and oxidation state of the metal in a coordination compound are typically thought to be the most important determinants of its reactivity. However, the coordination number (the number of bonds to the metal) can be equally influential. This Account describes iron complexes with a coordination number of only three, which differ greatly from iron complexes with octahedral (six-coordinate) geometries with respect to their magnetism, electronic structure, preference for ligands, and reactivity. Three-coordinate complexes with a trigonal-planar geometry are accessible using bulky, anionic, bidentate ligands (beta-diketiminates) that steer a monodentate ligand into the plane of their two nitrogen donors. This strategy has led to a variety of three-coordinate iron complexes in which iron is in the +1, +2, and +3 oxidation states. Systematic studies on the electronic structures of these complexes have been useful in interpreting their properties. The iron ions are generally high spin, with singly occupied orbitals available for pi interactions with ligands. Trends in sigma-bonding show that iron(II) complexes favor electronegative ligands (O, N donors) over electropositive ligands (hydride). The combination of electrostatic sigma-bonding and the availability of pi-interactions stabilizes iron(II) fluoride and oxo complexes. The same factors destabilize iron(II) hydride complexes, which are reactive enough to add the hydrogen atom to unsaturated organic molecules and to take part in radical reactions. Iron(I) complexes use strong pi-backbonding to transfer charge from iron into coordinated alkynes and N 2, whereas iron(III) accepts charge from a pi-donating imido ligand. Though the imidoiron(III) complex is stabilized by pi-bonding in the trigonal-planar geometry, addition of pyridine as a fourth donor weakens the pi-bonding, which enables abstraction of H atoms from hydrocarbons. The unusual bonding and reactivity patterns of three-coordinate iron compounds may lead to new catalysts for oxidation and reduction reactions and may be used by nature in transient intermediates of nitrogenase enzymes.

Analysis of zinc binding sites in protein crystal structures.

PubMed

Alberts, I L; Nadassy, K; Wodak, S J

1998-08-01

The geometrical properties of zinc binding sites in a dataset of high quality protein crystal structures deposited in the Protein Data Bank have been examined to identify important differences between zinc sites that are directly involved in catalysis and those that play a structural role. Coordination angles in the zinc primary coordination sphere are compared with ideal values for each coordination geometry, and zinc coordination distances are compared with those in small zinc complexes from the Cambridge Structural Database as a guide of expected trends. We find that distances and angles in the primary coordination sphere are in general close to the expected (or ideal) values. Deviations occur primarily for oxygen coordinating atoms and are found to be mainly due to H-bonding of the oxygen coordinating ligand to protein residues, bidentate binding arrangements, and multi-zinc sites. We find that H-bonding of oxygen containing residues (or water) to zinc bound histidines is almost universal in our dataset and defines the elec-His-Zn motif. Analysis of the stereochemistry shows that carboxyl elec-His-Zn motifs are geometrically rigid, while water elec-His-Zn motifs show the most geometrical variation. As catalytic motifs have a higher proportion of carboxyl elec atoms than structural motifs, they provide a more rigid framework for zinc binding. This is understood biologically, as a small distortion in the zinc position in an enzyme can have serious consequences on the enzymatic reaction. We also analyze the sequence pattern of the zinc ligands and residues that provide elecs, and identify conserved hydrophobic residues in the endopeptidases that also appear to contribute to stabilizing the catalytic zinc site. A zinc binding template in protein crystal structures is derived from these observations.

A three-dimensional potential-flow program with a geometry package for input data generation

NASA Technical Reports Server (NTRS)

Halsey, N. D.

1978-01-01

Information needed to run a computer program for the calculation of the potential flow about arbitrary three dimensional lifting configurations is presented. The program contains a geometry package which greatly reduces the task of preparing the input data. Starting from a very sparse set of coordinate data, the program automatically augments and redistributes the coordinates, calculates curves of intersection between components, and redistributes coordinates in the regions adjacent to the intersection curves in a suitable manner for use in the potential flow calculations. A brief summary of the program capabilities and options is given, as well as detailed instructions for the data input, a suggested structure for the program overlay, and the output for two test cases.

Universal ventricular coordinates: A generic framework for describing position within the heart and transferring data.

PubMed

Bayer, Jason; Prassl, Anton J; Pashaei, Ali; Gomez, Juan F; Frontera, Antonio; Neic, Aurel; Plank, Gernot; Vigmond, Edward J

2018-04-01

Being able to map a particular set of cardiac ventricles to a generic topologically equivalent representation has many applications, including facilitating comparison of different hearts, as well as mapping quantities and structures of interest between them. In this paper we describe Universal Ventricular Coordinates (UVC), which can be used to describe position within any biventricular heart. UVC comprise four unique coordinates that we have chosen to be intuitive, well defined, and relevant for physiological descriptions. We describe how to determine these coordinates for any volumetric mesh by illustrating how to properly assign boundary conditions and utilize solutions to Laplace's equation. Using UVC, we transferred scalar, vector, and tensor data between four unstructured ventricular meshes from three different species. Performing the mappings was very fast, on the order of a few minutes, since mesh nodes were searched in a KD tree. Distance errors in mapping mesh nodes back and forth between meshes were less than the size of an element. Analytically derived fiber directions were also mapped across meshes and compared, showing  < 5° difference over most of the ventricles. The ability to transfer gradients was also demonstrated. Topologically variable structures, like papillary muscles, required further definition outside of the UVC framework. In conclusion, UVC can aid in transferring many types of data between different biventricular geometries. Copyright © 2018 The Author(s). Published by Elsevier B.V. All rights reserved.

Pseudo-conformer models for linear molecules: Joint treatment of spectroscopic, electron diffraction and ab initio data for the C3O2 molecule

NASA Astrophysics Data System (ADS)

Tarasov, Yury I.; Kochikov, Igor V.

2018-06-01

Dynamic analysis of the molecules with large-amplitude motions (LAM) based on the pseudo-conformer approach has been successfully applied to various molecules. Floppy linear molecules present a special class of molecular structures that possess a pair of conjugate LAM coordinates but allow one-dimensional treatment. In this paper, previously developed treatment for the semirigid molecules is applied to the carbon suboxide molecule. This molecule characterized by the extremely large CCC bending has been thoroughly investigated by spectroscopic and ab initio methods. However, the earlier electron diffraction investigations were performed within a static approach, obtaining thermally averaged parameters. In this paper we apply a procedure aimed at obtaining the short list of self-consistent reference geometry parameters of a molecule, while all thermally averaged parameters are calculated based on reference geometry, relaxation dependencies and quadratic and cubic force constants. We show that such a model satisfactorily describes available electron diffraction evidence with various QC bending potential energy functions when r.m.s. CCC angle is in the interval 151 ± 2°. This leads to a self-consistent molecular model satisfying spectroscopic and GED data. The parameters for linear reference geometry have been defined as re(CO) = 1.161(2) Å and re(CC) = 1.273(2) Å.

An improved two-dimensional depth-integrated flow equation for rough-walled fractures

NASA Astrophysics Data System (ADS)

Mallikamas, Wasin; Rajaram, Harihar

2010-08-01

We present the development of an improved 2-D flow equation for rough-walled fractures. Our improved equation accounts for the influence of midsurface tortuosity and the fact that the aperture normal to the midsurface is in general smaller than the vertical aperture. It thus improves upon the well-known Reynolds equation that is widely used for modeling flow in fractures. Unlike the Reynolds equation, our approach begins from the lubrication approximation applied in an inclined local coordinate system tangential to the fracture midsurface. The local flow equation thus obtained is rigorously transformed to an arbitrary global Cartesian coordinate system, invoking the concepts of covariant and contravariant transformations for vectors defined on surfaces. Unlike previously proposed improvements to the Reynolds equation, our improved flow equation accounts for tortuosity both along and perpendicular to a flow path. Our approach also leads to a well-defined anisotropic local transmissivity tensor relating the representations of the flux and head gradient vectors in a global Cartesian coordinate system. We show that the principal components of the transmissivity tensor and the orientation of its principal axes depend on the directional local midsurface slopes. In rough-walled fractures, the orientations of the principal axes of the local transmissivity tensor will vary from point to point. The local transmissivity tensor also incorporates the influence of the local normal aperture, which is uniquely defined at each point in the fracture. Our improved flow equation is a rigorous statement of mass conservation in any global Cartesian coordinate system. We present three examples of simple geometries to compare our flow equation to analytical solutions obtained using the exact Stokes equations: an inclined parallel plate, and circumferential and axial flows in an incomplete annulus. The effective transmissivities predicted by our flow equation agree very well with values obtained using the exact Stokes equations in all these cases. We discuss potential limitations of our depth-integrated equation, which include the neglect of convergence/divergence and the inaccuracies implicit in any depth-averaging process near sharp corners where the wall and midsurface curvatures are large.

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

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 ofmore » 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.« less

The effect of skin entry site, needle angulation and soft tissue compression on simulated antegrade and retrograde femoral arterial punctures: an anatomical study using Cartesian co-ordinates derived from CT angiography.

PubMed

Tam, Matthew D B S; Lewis, Mark

2012-10-01

Safe femoral arterial access is an important procedural step in many interventional procedures and variations of the anatomy of the region are well known. The aim of this study was to redefine the anatomy relevant to the femoral arterial puncture and simulate the results of different puncture techniques. A total of 100 consecutive CT angiograms were used and regions of interest were labelled giving Cartesian co-ordinates which allowed determination of arterial puncture site relative to skin puncture site, the bifurcation and inguinal ligament (ING). The ING was lower than defined by bony landmarks by 16.6 mm. The femoral bifurcation was above the inferior aspect of the femoral head in 51% and entirely medial to the femoral head in 1%. Simulated antegrade and retrograde punctures with dogmatic technique, using a 45-degree angle would result in a significant rate of high and low arterial punctures. Simulated 50% soft tissue compression also resulted in decreased rate of high retrograde punctures but an increased rate of low antegrade punctures. Use of dogmatic access techniques is predicted to result in an unacceptably high rate of dangerous high and low punctures. Puncture angle and geometry can be severely affected by patient obesity. The combination of fluoroscopy to identify entry point, ultrasound-guidance to identify the femoral bifurcation and soft tissue compression to improve puncture geometry are critical for safe femoral arterial access.

Molecular Basis of the Bohr Effect in Arthropod Hemocyanin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hirota, S.; Kawahara, T; Beltramini, M

2008-01-01

Flash photolysis and K-edge x-ray absorption spectroscopy (XAS) were used to investigate the functional and structural effects of pH on the oxygen affinity of three homologous arthropod hemocyanins (Hcs). Flash photolysis measurements showed that the well-characterized pH dependence of oxygen affinity (Bohr effect) is attributable to changes in the oxygen binding rate constant, kon, rather than changes in koff. In parallel, coordination geometry of copper in Hc was evaluated as a function of pH by XAS. It was found that the geometry of copper in the oxygenated protein is unchanged at all pH values investigated, while significant changes were observedmore » for the deoxygenated protein as a function of pH. The interpretation of these changes was based on previously described correlations between spectral lineshape and coordination geometry obtained for model compounds of known structure A pH-dependent change in the geometry of cuprous copper in the active site of deoxyHc, from pseudotetrahedral toward trigonal was assigned from the observed intensity dependence of the 1s ? 4pz transition in x-ray absorption near edge structure (XANES) spectra. The structural alteration correlated well with increase in oxygen affinity at alkaline pH determined in flash photolysis experiments. These results suggest that the oxygen binding rate in deoxyHc depends on the coordination geometry of Cu(I) and suggest a structural origin for the Bohr effect in arthropod Hcs.« less

Surface complexation and precipitate geometry for aqueous Zn(II) sorption on ferrihydrite: II. XANES analysis and simulation

USGS Publications Warehouse

Waychunas, G.A.; Fuller, C.C.; Davis, J.A.; Rehr, J.J.

2003-01-01

X-ray absorption near-edge spectroscopy (XANES) analysis of sorption complexes has the advantages of high sensitivity (10- to 20-fold greater than extended X-ray absorption fine structure [EXAFS] analysis) and relative ease and speed of data collection (because of the short k-space range). It is thus a potentially powerful tool for characterization of environmentally significant surface complexes and precipitates at very low surface coverages. However, quantitative analysis has been limited largely to "fingerprint" comparison with model spectra because of the difficulty of obtaining accurate multiple-scattering amplitudes for small clusters with high confidence. In the present work, calculations of the XANES for 50- to 200-atom clusters of structure from Zn model compounds using the full multiple-scattering code Feff 8.0 accurately replicate experimental spectra and display features characteristic of specific first-neighbor anion coordination geometry and second-neighbor cation geometry and number. Analogous calculations of the XANES for small molecular clusters indicative of precipitation and sorption geometries for aqueous Zn on ferrihydrite, and suggested by EXAFS analysis, are in good agreement with observed spectral trends with sample composition, with Zn-oxygen coordination and with changes in second-neighbor cation coordination as a function of sorption coverage. Empirical analysis of experimental XANES features further verifies the validity of the calculations. The findings agree well with a complete EXAFS analysis previously reported for the same sample set, namely, that octahedrally coordinated aqueous Zn2+ species sorb as a tetrahedral complex on ferrihydrite with varying local geometry depending on sorption density. At significantly higher densities but below those at which Zn hydroxide is expected to precipitate, a mainly octahedral coordinated Zn2+ precipitate is observed. An analysis of the multiple scattering paths contributing to the XANES demonstrates the importance of scattering paths involving the anion sublattice. We also describe the specific advantages of complementary quantitative XANES and EXAFS analysis and estimate limits on the extent of structural information obtainable from XANES analysis. ?? 2003 Elsevier Science Ltd.

GRILLIX: a 3D turbulence code based on the flux-coordinate independent approach

NASA Astrophysics Data System (ADS)

Stegmeir, Andreas; Coster, David; Ross, Alexander; Maj, Omar; Lackner, Karl; Poli, Emanuele

2018-03-01

The GRILLIX code is presented with which plasma turbulence/transport in various geometries can be simulated in 3D. The distinguishing feature of the code is that it is based on the flux-coordinate independent approach (FCI) (Hariri and Ottaviani 2013 Comput. Phys. Commun. 184 2419; Stegmeir et al 2016 Comput. Phys. Commun. 198 139). Cylindrical or Cartesian grids are used on which perpendicular operators are discretised via standard finite difference methods and parallel operators via a field line tracing and interpolation procedure (field line map). This offers a very high flexibility with respect to geometry, especially a separatrix with X-point(s) or a magnetic axis can be treated easily in contrast to approaches which are based on field aligned coordinates and suffer from coordinate singularities. Aiming finally for simulation of edge and scrape-off layer (SOL) turbulence, an isothermal electrostatic drift-reduced Braginskii model (Zeiler et al 1997 Phys. Plasmas 4 2134) has been implemented in GRILLIX. We present the numerical approach, which is based on a toroidally staggered formulation of the FCI, we show verification of the code with the method of manufactured solutions and show a benchmark based on a TORPEX blob experiment, previously performed by several edge/SOL codes (Riva et al 2016 Plasma Phys. Control. Fusion 58 044005). Examples for slab, circular, limiter and diverted geometry are presented. Finally, the results show that the FCI approach in general and GRILLIX in particular are viable approaches in order to tackle simulation of edge/SOL turbulence in diverted geometry.

General Relativity

NASA Astrophysics Data System (ADS)

Hobson, M. P.; Efstathiou, G. P.; Lasenby, A. N.

2006-02-01

1. The spacetime of special relativity; 2. Manifolds and coordinates; 3. Vector calculus on manifolds; 4. Tensor calculus on manifolds; 5. Special relativity revisited; 6. Electromagnetism; 7. The equivalence principle and spacetime curvature; 8. The gravitational field equations; 9. The Schwarzschild geometry; 10. Experimental tests of general relativity; 11. Schwarzschild black holes; 12. Further spherically-symmetric geometries; 13. The Kerr geometry; 14. The Friedmann-Robertson-Walker geometry; 15. Cosmological models; 16. Inflationary cosmology; 17. Linearised general relativity; 18. Gravitational waves; 19. A variational approach to general relativity.

A novel flexible field-aligned coordinate system for tokamak edge plasma simulation

NASA Astrophysics Data System (ADS)

Leddy, J.; Dudson, B.; Romanelli, M.; Shanahan, B.; Walkden, N.

2017-03-01

Tokamak plasmas are confined by a magnetic field that limits the particle and heat transport perpendicular to the field. Parallel to the field the ionised particles can move freely, so to obtain confinement the field lines are "closed" (i.e. form closed surfaces of constant poloidal flux) in the core of a tokamak. Towards, the edge, however, the field lines intersect physical surfaces, leading to interaction between neutral and ionised particles, and the potential melting of the material surface. Simulation of this interaction is important for predicting the performance and lifetime of future tokamak devices such as ITER. Field-aligned coordinates are commonly used in the simulation of tokamak plasmas due to the geometry and magnetic topology of the system. However, these coordinates are limited in the geometry they allow in the poloidal plane due to orthogonality requirements. A novel 3D coordinate system is proposed herein that relaxes this constraint so that any arbitrary, smoothly varying geometry can be matched in the poloidal plane while maintaining a field-aligned coordinate. This system is implemented in BOUT++ and tested for accuracy using the method of manufactured solutions. A MAST edge cross-section is simulated using a fluid plasma model and the results show expected behaviour for density, temperature, and velocity. Finally, simulations of an isolated divertor leg are conducted with and without neutrals to demonstrate the ion-neutral interaction near the divertor plate and the corresponding beneficial decrease in plasma temperature.

Measurement and reconstruction of the leaflet geometry for a pericardial artificial heart valve.

PubMed

Jiang, Hongjun; Campbell, Gord; Xi, Fengfeng

2005-03-01

This paper describes the measurement and reconstruction of the leaflet geometry for a pericardial heart valve. Tasks involved include mapping the leaflet geometries by laser digitizing and reconstructing the 3D freeform leaflet surface based on a laser scanned profile. The challenge is to design a prosthetic valve that maximizes the benefits offered to the recipient as compared to the normally operating naturally-occurring valve. This research was prompted by the fact that artificial heart valve bioprostheses do not provide long life durability comparable to the natural heart valve, together with the anticipated benefits associated with defining the valve geometries, especially the leaflet geometries for the bioprosthetic and human valves, in order to create a replicate valve fabricated from synthetic materials. Our method applies the concept of reverse engineering in order to reconstruct the freeform surface geometry. A Brown & Shape coordinate measuring machine (CMM) equipped with a HyMARC laser-digitizing system was used to measure the leaflet profiles of a Baxter Carpentier-Edwards pericardial heart valve. The computer software, Polyworks was used to pre-process the raw data obtained from the scanning, which included merging images, eliminating duplicate points, and adding interpolated points. Three methods, creating a mesh model from cloud points, creating a freeform surface from cloud points, and generating a freeform surface by B-splines are presented in this paper to reconstruct the freeform leaflet surface. The mesh model created using Polyworks can be used for rapid prototyping and visualization. To fit a freeform surface to cloud points is straightforward but the rendering of a smooth surface is usually unpredictable. A surface fitted by a group of B-splines fitted to cloud points was found to be much smoother. This method offers the possibility of manually adjusting the surface curvature, locally. However, the process is complex and requires additional manipulation. Finally, this paper presents a reverse engineered design for the pericardial heart valve which contains three identical leaflets with reconstructed geometry.

Numerical grid generation techniques. [conference

NASA Technical Reports Server (NTRS)

1980-01-01

The state of the art in topology and flow geometry is presented. Solution techniques for partial differential equations are reviewed and included developments in coordinate transformations, conformal mapping, and invariant imbeddings. Applications of these techniques in fluid mechanics, flow geometry, boundary value problems, and fluidics are presented.

SUPIN: A Computational Tool for Supersonic Inlet Design

NASA Technical Reports Server (NTRS)

Slater, John W.

2016-01-01

A computational tool named SUPIN is being developed to design and analyze the aerodynamic performance of supersonic inlets. The inlet types available include the axisymmetric pitot, three-dimensional pitot, axisymmetric outward-turning, two-dimensional single-duct, two-dimensional bifurcated-duct, and streamline-traced inlets. The aerodynamic performance is characterized by the flow rates, total pressure recovery, and drag. The inlet flow-field is divided into parts to provide a framework for the geometry and aerodynamic modeling. Each part of the inlet is defined in terms of geometric factors. The low-fidelity aerodynamic analysis and design methods are based on analytic, empirical, and numerical methods which provide for quick design and analysis. SUPIN provides inlet geometry in the form of coordinates, surface angles, and cross-sectional areas. SUPIN can generate inlet surface grids and three-dimensional, structured volume grids for use with higher-fidelity computational fluid dynamics (CFD) analysis. Capabilities highlighted in this paper include the design and analysis of streamline-traced external-compression inlets, modeling of porous bleed, and the design and analysis of mixed-compression inlets. CFD analyses are used to verify the SUPIN results.

Stereochemistry of complexes with double and triple metal-ligand bonds: a continuous shape measures analysis.

PubMed

Alvarez, Santiago; Menjón, Babil; Falceto, Andrés; Casanova, David; Alemany, Pere

2014-11-17

To each coordination polyhedron we can associate a normalized coordination polyhedron that retains the angular orientation of the central atom-ligand bonds but has all the vertices at the same distance from the center. The use of shape measures of these normalized coordination polyhedra provides a simple and efficient way of discriminating angular and bond distance distortions from an ideal polyhedron. In this paper we explore the applications of such an approach to analyses of several stereochemical problems. Among others, we discuss how to discern the off-center displacement of the metal from metal-ligand bond shortening distortions in families of square planar biscarbene and octahedral dioxo complexes. The normalized polyhedron approach is also shown to be very useful to understand stereochemical trends with the help of shape maps, minimal distortion pathways, and ligand association/dissociation pathways, illustrated by the Berry and anti Berry distortions of triple-bonded [X≡ML4] complexes, the square pyramidal geometries of Mo coordination polyhedra in oxido-reductases, the coordination geometries of actinyl complexes, and the tetrahedricity of heavy atom-substituted carbon centers.

Four-coordinate, 14-electron Ru(II) complexes: unusual trigonal pyramidal geometry enforced by bis(phosphino)silyl ligation.

PubMed

MacInnis, Morgan C; McDonald, Robert; Ferguson, Michael J; Tobisch, Sven; Turculet, Laura

2011-08-31

Unprecedented diamagnetic, four-coordinate, formally 14-electron (Cy-PSiP)RuX (Cy-PSiP = [κ(3)-(2-R(2)PC(6)H(4))(2)SiMe](-); X = amido, alkoxo) complexes that do not require agostic stabilization and that adopt a highly unusual trigonal pyramidal coordination geometry are reported. The tertiary silane [(2-Cy(2)PC(6)H(4))(2)SiMe]H ((Cy-PSiP)H) reacted with 0.5 [(p-cymene)RuCl(2)](2) in the presence of Et(3)N and PCy(3) to afford [(Cy-PSiP)RuCl](2) (1) in 74% yield. Treatment of 1 with KO(t)Bu led to the formation of (Cy-PSiP)RuO(t)Bu (2, 97% yield), which was crystallographically characterized and shown to adopt a trigonal pyramidal coordination geometry in the solid state. Treatment of 1 with NaN(SiMe(3))(2) led to the formation of (Cy-PSiP)RuN(SiMe(3))(2) (3, 70% yield), which was also found to adopt a trigonal pyramidal coordination geometry in the solid state. The related anilido complexes (Cy-PSiP)RuNH(2,6-R(2)C(6)H(3)) (4, R = H; 5, R = Me) were also prepared in >90% yields by treating 1 with LiNH(2,6-R(2)C(6)H(3)) (R = H, Me) reagents. The solid state structure of 5 indicates a monomeric trigonal pyramidal complex that features a C-H agostic interaction. Complexes 2 and 3 were found to react readily with 1 equiv of H(2)O to form the dimeric hydroxo-bridged complex [(Cy-PSiP)RuOH](2) (6, 94% yield), which was crystallographically characterized. Complexes 2 and 3 also reacted with 1 equiv of PhOH to form the new 18-electron η(5)-oxocyclohexadienyl complex (Cy-PSiP)Ru(η(5)-C(6)H(5)O) (7, 84% yield). Both amido and alkoxo (Cy-PSiP)RuX complexes reacted with H(3)B·NHRR' reagents to form bis(σ-B-H) complexes of the type (Cy-PSiP)RuH(η(2):η(2)-H(2)BNRR') (8, R = R' = H; 9, R = R' = Me; 10, R = H, R' = (t)Bu), which illustrates that such four-coordinate (Cy-PSiP)RuX (X = amido, alkoxo) complexes are able to undergo multiple E-H (E = main group element) bond activation steps. Computational methods were used to investigate structurally related PCP, PPP, PNP, and PSiP four-coordinate Ru complexes and confirmed the key role of the strongly σ-donating silyl group of the PSiP ligand set in enforcing the unusual trigonal pyramidal coordination geometry featured in complexes 2-5, thus substantiating a new strategy for the synthesis of low-coordinate Ru species. The mechanism of the activation of ammonia-borane by such low-coordinate (R-PSiP)RuX (X = amido, alkoxo) species was also studied computationally and was determined to proceed most likely in a stepwise fashion via intramolecular deprotonation of ammonia and subsequent borane B-H bond oxidative addition steps.

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation

NASA Astrophysics Data System (ADS)

Thallmair, Sebastian; Roos, Matthias K.; de Vivie-Riedle, Regina

2016-06-01

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstrated for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation.

PubMed

Thallmair, Sebastian; Roos, Matthias K; de Vivie-Riedle, Regina

2016-06-21

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstrated for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.

Recurrence relations for orthogonal polynomials for PDEs in polar and cylindrical geometries.

PubMed

Richardson, Megan; Lambers, James V

2016-01-01

This paper introduces two families of orthogonal polynomials on the interval (-1,1), with weight function [Formula: see text]. The first family satisfies the boundary condition [Formula: see text], and the second one satisfies the boundary conditions [Formula: see text]. These boundary conditions arise naturally from PDEs defined on a disk with Dirichlet boundary conditions and the requirement of regularity in Cartesian coordinates. The families of orthogonal polynomials are obtained by orthogonalizing short linear combinations of Legendre polynomials that satisfy the same boundary conditions. Then, the three-term recurrence relations are derived. Finally, it is shown that from these recurrence relations, one can efficiently compute the corresponding recurrences for generalized Jacobi polynomials that satisfy the same boundary conditions.

How Does Mg2+ Modulate the RNA Folding Mechanism: A Case Study of the G:C W:W Trans Basepair.

PubMed

Halder, Antarip; Roy, Rohit; Bhattacharyya, Dhananjay; Mitra, Abhijit

2017-07-25

Reverse Watson-Crick G:C basepairs (G:C W:W Trans) occur frequently in different functional RNAs. This is one of the few basepairs whose gas-phase-optimized isolated geometry is inconsistent with the corresponding experimental geometry. Several earlier studies indicate that through post-transcriptional modification, direct protonation, or coordination with Mg 2+ , accumulation of positive charge near N7 of guanine can stabilize the experimental geometry. Interestingly, recent studies reveal significant variation in the position of putatively bound Mg 2+ . This, in conjunction with recently raised doubts regarding some of the Mg 2+ assignments near the imino nitrogen of guanine, is suggestive of the existence of multiple Mg 2+ binding modes for this basepair. Our detailed investigation of Mg 2+ -bound G:C W:W Trans pairs occurring in high-resolution RNA crystal structures shows that they are found in 14 different contexts, eight of which display Mg 2+ binding at the Hoogsteen edge of guanine. Further examination of occurrences in these eight contexts led to the characterization of three different Mg 2+ binding modes: 1) direct binding via N7 coordination, 2) direct binding via O6 coordination, and 3) binding via hydrogen-bonding interaction with the first-shell water molecules. In the crystal structures, the latter two modes are associated with a buckled and propeller-twisted geometry of the basepair. Interestingly, respective optimized geometries of these different Mg 2+ binding modes (optimized using six different DFT functionals) are consistent with their corresponding experimental geometries. Subsequent interaction energy calculations at the MP2 level, and decomposition of its components, suggest that for G:C W:W Trans , Mg 2+ binding can fine tune the basepair geometries without compromising with their stability. Our results, therefore, underline the importance of the mode of binding of Mg 2+ ions in shaping RNA structure, folding and function. Copyright © 2017. Published by Elsevier Inc.

Zn(II) and Hg(II) binding to a designed peptide that accommodates different coordination geometries.

PubMed

Szunyogh, Dániel; Gyurcsik, Béla; Larsen, Flemming H; Stachura, Monika; Thulstrup, Peter W; Hemmingsen, Lars; Jancsó, Attila

2015-07-28

Designed metal ion binding peptides offer a variety of applications in both basic science as model systems of more complex metalloproteins, and in biotechnology, e.g. in bioremediation of toxic metal ions, biomining or as artificial enzymes. In this work a peptide (HS: Ac-SCHGDQGSDCSI-NH2) has been specifically designed for binding of both Zn(II) and Hg(II), i.e. metal ions with different preferences in terms of coordination number, coordination geometry, and to some extent ligand composition. It is demonstrated that HS accommodates both metal ions, and the first coordination sphere, metal ion exchange between peptides, and speciation are characterized as a function of pH using UV-absorption-, synchrotron radiation CD-, (1)H-NMR-, and PAC-spectroscopy as well as potentiometry. Hg(II) binds to the peptide with very high affinity in a {HgS2} coordination geometry, bringing together the two cysteinates close to each end of the peptide in a loop structure. Despite the high affinity, Hg(II) is kinetically labile, exchanging between peptides on the subsecond timescale, as indicated by line broadening in (1)H-NMR. The Zn(II)-HS system displays more complex speciation, involving monomeric species with coordinating cysteinates, histidine, and a solvent water molecule, as well as HS-Zn(II)-HS complexes. In summary, the HS peptide displays conformational flexibility, contains many typical metal ion binding groups, and is able to accommodate metal ions with different structural and ligand preferences with high affinity. As such, the HS peptide may be a scaffold offering binding of a variety of metal ions, and potentially serve for metal ion sequestration in biotechnological applications.

Syntheses, crystal structures and Hirshfeld surface analysis of a coordination polymer of Cu(II) chlorido and a tris-octahedral complex of Ni(II) containing isonicotinoylhydrazone blockers

NASA Astrophysics Data System (ADS)

Mahmoudi, Ghodrat; Chowdhury, Habibar; Ghosh, Barindra K.; Lofland, Samuel E.; Maniukiewicz, Waldemar

2018-05-01

One-pot reactions of pre-assigned molar ratios of appropriate metal (II) salts and HL1 (2-acetylpyridine nicotinoylhydrazone) or HL2 (2-acetylpyridine isonicotinoylhydrazone) in MeOH solutions at room temperature afford 1D coordination polymeric chain [Cu(μ-L1) (Cl)]n (1) and a mononuclear complex [Ni(L2)2] (2). The compounds (1) and (2) were characterized using elemental analyses, spectral and other physicochemical methods. Single crystal X-ray diffraction measurements for (1) and (2) have been made to define the molecular aggregates and crystalline architectures. In (1), each copper (II) center adopts a distorted square pyramidal geometry with a CuN3OCl chromophore linked through μ-L1 to form the 1D polymeric chain. While in (2) each Ni(II) cation is six-coordinate with octahedral structure having NiN4O2 chromophore containing two L2 units each functioning as a classical tridentate (N,N,O) chelator. Different weak non-covalent interactions promote dimensionalities in the compounds. A Hirshfeld surface analysis was employed to gain additional insight into interactions responsible for packing of (1) and (2). Magnetic susceptibility measurement of (1) in the 4-300 K range reveals simple paramagnetism.

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

NASA Astrophysics Data System (ADS)

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.

Exploring the bulk in AdS /CFT : A covariant approach

NASA Astrophysics Data System (ADS)

Engelhardt, Netta

2017-03-01

I propose a general, covariant way of defining when one region is "deeper in the bulk" than another. This definition is formulated outside of an event horizon (or in the absence thereof) in generic geometries; it may be applied to both points and surfaces, and it may be used to compare the depth of bulk points or surfaces relative to a particular boundary subregion or relative to the entire boundary. Using the recently proposed "light-cone cut" formalism, the comparative depth between two bulk points can be determined from the singularity structure of Lorentzian correlators in the dual field theory. I prove that, by this definition, causal wedges of progressively larger regions probe monotonically deeper in the bulk. The definition furthermore matches expectations in pure AdS and in static AdS black holes with isotropic spatial slices, where a well-defined holographic coordinate exists. In terms of holographic renormalization group flow, this new definition of bulk depth makes contact with coarse graining over both large distances and long time scales.

Syntheses and structural characterization of Co(II) and Cd(II) coordination polymers with 1,4-bis(imidazolyl)butane ligand

NASA Astrophysics Data System (ADS)

Lalegani, Arash; Khalaj, Mehdi; Sedaghat, Sajjad; Łyczko, Krzysztof; Lipkowski, Janusz

2017-11-01

Two new coordination polymers, {[Co(bib)3](PF6)2}n (1) and [Cd (bib) Cl2]n (2), were prepared at room temperature by the reaction of appropriate salts of cobalt (II) and cadmium (II) with the flexible linker ligands 1,4-bis(imidazolyl) butane (bib). The compounds were characterized by elemental analyses, IR spectroscopy and single crystal X-ray diffraction. In the polymeric structure of 1, the Co(II) ion lies on an inversion centre and adopts the CoN6 octahedral geometry, while in the structure of 2, the Cd(II) ions adopt the CdN2Cl4 pseudo-octahedral geometry. In compound 1, six bib ligands are coordinated to one central cobalt (II) to form an open 3D 2-fold interpenetrating framework of the α-polonium (pcu) type topology, while in compound 2 two bib ligands are coordinated to one central cadmium (II) to form 2D network structure.

Postprocessing of Voxel-Based Topologies for Additive Manufacturing Using the Computational Geometry Algorithms Library (CGAL)

DTIC Science & Technology

2015-06-01

10-2014 to 00-11-2014 4. TITLE AND SUBTITLE Postprocessing of Voxel-Based Topologies for Additive Manufacturing Using the Computational Geometry...ABSTRACT Postprocessing of 3-dimensional (3-D) topologies that are defined as a set of voxels using the Computational Geometry Algorithms Library (CGAL... computational geometry algorithms, several of which are suited to the task. The work flow described in this report involves first defining a set of

GEOMETRY, TENTATIVE GUIDES.

ERIC Educational Resources Information Center

KLIER, KATHERINE M.

PRESENTED IS A FUSED COURSE IN PLANE, SOLID, AND COORDINATE GEOMETRY. ELEMENTARY SET THEORY, LOGIC, AND THE PRINCIPLE OF SEPARATION PROVIDE UNIFYING THREADS THROUGHOUT THE TEXT. THE TWO CURRICULUM GUIDES HAVE BEEN PREPARED FOR USE WITH TWO DIFFERENT TEXTS. EITHER CURRICULUM GUIDE MAY BE USED DEPENDING UPON THE CHOICE OF THE TEACHER AND THE NEEDS…

Elimination of numerical Cherenkov instability in flowing-plasma particle-in-cell simulations by using Galilean coordinates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lehe, Remi; Kirchen, Manuel; Godfrey, Brendan B.

Particle-in-cell (PIC) simulations of relativistic flowing plasmas are of key interest to several fields of physics (including, e.g., laser-wakefield acceleration, when viewed in a Lorentz-boosted frame) but remain sometimes infeasible due to the well-known numerical Cherenkov instability (NCI). In this article, we show that, for a plasma drifting at a uniform relativistic velocity, the NCI can be eliminated by simply integrating the PIC equations in Galilean coordinates that follow the plasma (also sometimes known as comoving coordinates) within a spectral analytical framework. The elimination of the NCI is verified empirically and confirmed by a theoretical analysis of the instability. Moreover,more » it is shown that this method is applicable both to Cartesian geometry and to cylindrical geometry with azimuthal Fourier decomposition.« less

Elimination of numerical Cherenkov instability in flowing-plasma particle-in-cell simulations by using Galilean coordinates

DOE PAGES

Lehe, Remi; Kirchen, Manuel; Godfrey, Brendan B.; ...

2016-11-14

Particle-in-cell (PIC) simulations of relativistic flowing plasmas are of key interest to several fields of physics (including, e.g., laser-wakefield acceleration, when viewed in a Lorentz-boosted frame) but remain sometimes infeasible due to the well-known numerical Cherenkov instability (NCI). In this article, we show that, for a plasma drifting at a uniform relativistic velocity, the NCI can be eliminated by simply integrating the PIC equations in Galilean coordinates that follow the plasma (also sometimes known as comoving coordinates) within a spectral analytical framework. The elimination of the NCI is verified empirically and confirmed by a theoretical analysis of the instability. Moreover,more » it is shown that this method is applicable both to Cartesian geometry and to cylindrical geometry with azimuthal Fourier decomposition.« less

catena-Poly[[(benzil bis{[(pyridin-2-yl)methylidene]hydrazone}-κ⁴N,N',N'',N''')mercury(II)]-μ-chlorido-[dichloridomercury(II)]-μ-chlorido].

PubMed

Akkurt, Mehmet; Khandar, Ali Akbar; Tahir, Muhammad Nawaz; Hosseini-Yazdi, Seyed Abolfazl; Mahmoudi, Ghodrat

2012-07-01

In the title coordination polymer, [Hg₄Cl₄(C₂₆H₂₀N₆)](n), one Hg(II) ion is coordinated by four N atoms from the benzylbis((pyridin-2-yl)methyl-idenehydrazone) ligand and two Cl⁻ ions in a very distorted cis-HgCl₂N₄ octa-hedral geometry. The other Hg(II) ion is coordinated in a distorted tetra-hedral geometry by four Cl⁻ ions. Bridging chloride ions link the Hg(II) ions into a chain propagating in [010]: the Hg-Cl bridging bonds are significantly longer than the terminal bonds. The dihedral angle between the central benzene rings of the ligand is 83.3 (2)°. The packing is consolidated by weak C-H⋯Cl hydrogen bonds and C-H⋯π inter-actions.

A Simple Method for Drawing Chiral Mononuclear Octahedral Metal Complexes

ERIC Educational Resources Information Center

Mohamadou, Aminou; Haudrechy, Arnaud

2008-01-01

Octahedral transition-metal complexes are involved in a number of reactions and octahedral coordination geometry, frequently observed for metallic centers, includes important topographical stereochemistry. Depending on the number and nature of different ligands, octahedral coordination units with at least two different monodentate ligands give…

Latin-square three-dimensional gage master

DOEpatents

Jones, L.

1981-05-12

A gage master for coordinate measuring machines has an nxn array of objects distributed in the Z coordinate utilizing the concept of a Latin square experimental design. Using analysis of variance techniques, the invention may be used to identify sources of error in machine geometry and quantify machine accuracy.

Latin square three dimensional gage master

DOEpatents

Jones, Lynn L.

1982-01-01

A gage master for coordinate measuring machines has an nxn array of objects distributed in the Z coordinate utilizing the concept of a Latin square experimental design. Using analysis of variance techniques, the invention may be used to identify sources of error in machine geometry and quantify machine accuracy.

Geometric Drive of the Universe's Expansion

NASA Astrophysics Data System (ADS)

Almeida, José B.

2006-03-01

What if physics is just the way we perceive geometry? That is, what if geometry and physics will one day become one and the same discipline? I believe that will mean we will at last really understand physics, without postulates other than those defining the particular space where the physics play is performed. In this paper I use 5-dimensional spacetime as a point of departure and make a very peculiar assignment between coordinates and physical distances and time. I assume there is an hyperspherical symmetry which is made apparent by assigning the hypersphere radius to proper time and distances on the hypersphere to usual 3-dimensional distances. Time, or Compton time to distinguish from cosmic time is the 0th coordinate and I am able to project everything into 4-dimensions by imposing a null displacement condition. Surprisingly nothing else is needed to explain Hubble's expansion law without any appeal to dark matter; an empty Universe will expand naturally at a flat rate in this way. I then discuss the perturbative effects of a small mass density in the expansion rate in a qualitative way; quantitative results call for the solution of equations that sometimes have not even been clearly formulated and so are deferred to later work. A brief outlook of the consequences an hyperspherical symmetry has for galaxy dynamics allows the derivation of constant rotation velocity curves, again without appealing to dark matter. An appendix explains how electromagnetism is made consistent with this geometric approach and justifies the fact that photons must travel on hypersphere circles, to be normal to proper time.

Numerical Study of Boundary Layer Interaction with Shocks: Method Improvement and Test Computation

NASA Technical Reports Server (NTRS)

Adams, N. A.

1995-01-01

The objective is the development of a high-order and high-resolution method for the direct numerical simulation of shock turbulent-boundary-layer interaction. Details concerning the spatial discretization of the convective terms can be found in Adams and Shariff (1995). The computer code based on this method as introduced in Adams (1994) was formulated in Cartesian coordinates and thus has been limited to simple rectangular domains. For more general two-dimensional geometries, as a compression corner, an extension to generalized coordinates is necessary. To keep the requirements or limitations for grid generation low, the extended formulation should allow for non-orthogonal grids. Still, for simplicity and cost efficiency, periodicity can be assumed in one cross-flow direction. For easy vectorization, the compact-ENO coupling algorithm as used in Adams (1994) treated whole planes normal to the derivative direction with the ENO scheme whenever at least one point of this plane satisfied the detection criterion. This is apparently too restrictive for more general geometries and more complex shock patterns. Here we introduce a localized compact-ENO coupling algorithm, which is efficient as long as the overall number of grid points treated by the ENO scheme is small compared to the total number of grid points. Validation and test computations with the final code are performed to assess the efficiency and suitability of the computer code for the problems of interest. We define a set of parameters where a direct numerical simulation of a turbulent boundary layer along a compression corner with reasonably fine resolution is affordable.

Hydration of copper(II): new insights from density functional theory and the COSMO solvation model.

PubMed

Bryantsev, Vyacheslav S; Diallo, Mamadou S; van Duin, Adri C T; Goddard, William A

2008-09-25

The hydrated structure of the Cu(II) ion has been a subject of ongoing debate in the literature. In this article, we use density functional theory (B3LYP) and the COSMO continuum solvent model to characterize the structure and stability of [Cu(H2O)n](2+) clusters as a function of coordination number (4, 5, and 6) and cluster size (n = 4-18). We find that the most thermodynamically favored Cu(II) complexes in the gas phase have a very open four-coordinate structure. They are formed from a stable square-planar [Cu(H2O)8](2+) core stabilized by an unpaired electron in the Cu(II) ion d(x(2)-y(2)) orbital. This is consistent with cluster geometries suggested by recent mass-spectrometric experiments. In the aqueous phase, we find that the more compact five-coordinate square-pyramidal geometry is more stable than either the four-coordinate or six-coordinate clusters in agreement with recent combined EXAFS and XANES studies of aqueous solutions of Cu(II). However, a small energetic difference (approximately 1.4 kcal/mol) between the five- and six-coordinate models with two full hydration shells around the metal ion suggests that both forms may coexist in solution.

Tropical geometry of statistical models.

PubMed

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.

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thallmair, Sebastian; Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians-Universität München, D-80538 München; Roos, Matthias K.

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstratedmore » for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.« less

Synthesis, spectral characterization and catalytic activity of Co(II) complexes of drugs: crystal structure of Co(II)-trimethoprim complex.

PubMed

Madhupriya, Selvaraj; Elango, Kuppanagounder P

2014-01-24

New Co(II) complexes with drugs such as trimethoprim (TMP), cimetidine (CTD), niacinamide (NAM) and ofloxacin (OFL) as ligands were synthesized. The complexes were characterized by analytical analysis, various spectral techniques such as FT-IR, UV-Vis, magnetic measurements and molar conductivity. The magnetic susceptibility results coupled with the electronic spectra suggested a tetrahedral geometry for the complexes. The coordination mode of trimethoprim ligand and geometry of the complex were confirmed by single crystal X-ray studies. In this complex the metal ion possesses a tetrahedral geometry with two nitrogen atom from two TMP ligands and two chloride ions coordinated to it. The catalytic activity of the complexes in aryl-aryl coupling reaction was screened and the results indicated that among the four complexes [Co(OFL)Cl(H2O)] exhibited excellent catalytic activity. Copyright © 2013 Elsevier B.V. All rights reserved.

Application of conformal transformation to elliptic geometry for electric impedance tomography.

PubMed

Yilmaz, Atila; Akdoğan, Kurtuluş E; Saka, Birsen

2008-03-01

Electrical impedance tomography (EIT) is a medical imaging modality that is used to compute the conductivity distribution through measurements on the cross-section of a body part. An elliptic geometry model, which defines a more general frame, ensures more accurate results in reconstruction and assessment of inhomogeneities inside. This study provides a link between the analytical solutions defined in circular and elliptical geometries on the basis of the computation of conformal mapping. The results defined as voltage distributions for the homogeneous case in elliptic and circular geometries have been compared with those obtained by the use of conformal transformation between elliptical and well-known circular geometry. The study also includes the results of the finite element method (FEM) as another approach for more complex geometries for the comparison of performance in other complex scenarios for eccentric inhomogeneities. The study emphasizes that for the elliptic case the analytical solution with conformal transformation is a reliable and useful tool for developing insight into more complex forms including eccentric inhomogeneities.

The mechanism of addition to a CN triple bond. An ab initio study of the first stages of the Stephen, Gatterman and Houben-Hoesch reactions

NASA Astrophysics Data System (ADS)

Alagona, Giuliano; Tomasi, Jacopo

The mechanism of addition of HCl to the triple bond of RCN (R=H, CH,) is studied by means of ab initio SCF and CI calculations. Geometries and energies of minima (initial H-bonded complexes, products) and saddle points (transition state) are completed by a determination of the intrinsic reaction coordinate and of a relatively large portion of the energy hypersurface. The evolution of the electronic structure along the reaction coordinate is interpreted using localized orbitals. Particular attention is paid to the effect of chemical substitution, for which a new test, based on the electrostatic forces acting on nuclei along the reaction coordinate, has been employed. CI calculations performed over canonical and localized orbitals are compared to determine whether the latter formulation is more convenient for non-equilibrium geometries.

catena-Poly[[(benzil bis{[(pyridin-2-yl)methylidene]hydrazone}-κ4 N,N′,N′′,N′′′)mercury(II)]-μ-chlorido-[dichloridomercury(II)]-μ-chlorido

PubMed Central

Akkurt, Mehmet; Khandar, Ali Akbar; Tahir, Muhammad Nawaz; Hosseini-Yazdi, Seyed Abolfazl; Mahmoudi, Ghodrat

2012-01-01

In the title coordination polymer, [Hg2Cl4(C26H20N6)]n, one HgII ion is coordinated by four N atoms from the benzylbis((pyridin-2-yl)methyl­idenehydrazone) ligand and two Cl− ions in a very distorted cis-HgCl2N4 octa­hedral geometry. The other HgII ion is coordinated in a distorted tetra­hedral geometry by four Cl− ions. Bridging chloride ions link the HgII ions into a chain propagating in [010]: the Hg—Cl bridging bonds are significantly longer than the terminal bonds. The dihedral angle between the central benzene rings of the ligand is 83.3 (2)°. The packing is consolidated by weak C—H⋯Cl hydrogen bonds and C—H⋯π inter­actions. PMID:22807743

A computer model for the 30S ribosome subunit.

PubMed Central

Kuntz, I D; Crippen, G M

1980-01-01

We describe a computer-generated model for the locations of the 21 proteins of the 30S subunit of the E. coli ribosome. The model uses a new method of incorporating experimental measurements based on a mathematical technique called distance geometry. In this paper, we use data from two sources: immunoelectron microscopy and neutron-scattering studies. The data are generally self-consistent and lead to a set of relatively well-defined structures in which individual protein coordinates differ by approximately 20 A from one structure to another. Two important features of this calculation are the use of extended proteins rather than just the centers of mass, and the ability to confine the protein locations within an arbitrary boundary surface so that only solutions with an approximate 30S "shape" are permitted. PMID:7020786

Gauss-Manin Connection in Disguise: Calabi-Yau Threefolds

NASA Astrophysics Data System (ADS)

Alim, Murad; Movasati, Hossein; Scheidegger, Emanuel; Yau, Shing-Tung

2016-06-01

We describe a Lie Algebra on the moduli space of non-rigid compact Calabi-Yau threefolds enhanced with differential forms and its relation to the Bershadsky-Cecotti-Ooguri-Vafa holomorphic anomaly equation. In particular, we describe algebraic topological string partition functions {{F}g^alg, g ≥ 1}, which encode the polynomial structure of holomorphic and non-holomorphic topological string partition functions. Our approach is based on Grothendieck's algebraic de Rham cohomology and on the algebraic Gauss-Manin connection. In this way, we recover a result of Yamaguchi-Yau and Alim-Länge in an algebraic context. Our proofs use the fact that the special polynomial generators defined using the special geometry of deformation spaces of Calabi-Yau threefolds correspond to coordinates on such a moduli space. We discuss the mirror quintic as an example.

Multifaceted adsorption of α-cyano-4-hydroxycinnamic acid on silver colloidal and island surfaces

NASA Astrophysics Data System (ADS)

Jung, Dawoon; Jeon, Kooknam; Yeo, Juhyun; Hussain, Shafqat; Pang, Yoonsoo

2017-12-01

The surface adsorption of organic nitrile compounds on the silver colloidal and island surfaces has been studied using surface-enhanced Raman scattering (SERS). α-Cyano-4-hydroxycinnamic acid (CHCA) with nitrile and carboxyl groups shows various surface adsorption on the silver surfaces. In acidic conditions, the surface adsorption of CHCA via the nitrile group with a more or less tilted geometry to the surface was found. When the solution pH increases, the carboxylate and nitrile groups of deprotonated CHCA participate in the surface adsorption, whereas the molecular plane of CHCA becomes more parallel to the surface. The ν(Ctbnd N) band in SERS of CHCA is the indicator of the surface adsorption geometry. The strongly red-shifted and broadened ν(Ctbnd N) band in SERS represents the surface adsorption via π-electrons of the Ctbnd N bond (side-on geometry; π-coordination). Nitriles adsorbed on the surface via the nonbonding electron pair of the nitrogen atom (end-on geometry; σ-coordination) often cause the blue-shifts and small band broadening in ν(Ctbnd N) in SERS. The surface adsorption geometry of organic nitriles based on many previous experimental results was further confirmed by the surface adsorption of CHCA on the silver island surfaces and dinitrile compounds on the silver colloidal surfaces.

Differential geometry based model for eddy current inspection of U-bend sections in steam generator tubes

NASA Astrophysics Data System (ADS)

Mukherjee, Saptarshi; Rosell, Anders; Udpa, Lalita; Udpa, Satish; Tamburrino, Antonello

2017-02-01

The modeling of U-Bend segment in steam generator tubes for predicting eddy current probe signals from cracks, wear and pitting in this region poses challenges and is non-trivial. Meshing the geometry in the cartesian coordinate system might require a large number of elements to model the U-bend region. Also, since the lift-off distance between the probe and tube wall is usually very small, a very fine mesh is required near the probe region to accurately describe the eddy current field. This paper presents a U-bend model using differential geometry principles that exploit the result that Maxwell's equations are covariant with respect to changes of coordinates and independent of metrics. The equations remain unaltered in their form, regardless of the choice of the coordinates system, provided the field quantities are represented in the proper covariant and contravariant form. The complex shapes are mapped into simple straight sections, while small lift-off is mapped to larger values, thus reducing the intrinsic dimension of the mesh and stiffness matrix. In this contribution, the numerical implementation of the above approach will be discussed with regard to field and current distributions within the U-bend tube wall. For the sake of simplicity, a two dimensional test case will be considered. The approach is evaluated in terms of efficiency and accuracy by comparing the results with that obtained using a conventional FE model in cartesian coordinates.

Novel 3D Compression Methods for Geometry, Connectivity and Texture

NASA Astrophysics Data System (ADS)

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.

An Encoding Method for Compressing Geographical Coordinates in 3d Space

NASA Astrophysics Data System (ADS)

Qian, C.; Jiang, R.; Li, M.

2017-09-01

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.

Teaching Activity-Based Taxicab Geometry

ERIC Educational Resources Information Center

Ada, Tuba

2013-01-01

This study aimed on the process of teaching taxicab geometry, a non-Euclidean geometry that is easy to understand and similar to Euclidean geometry with its axiomatic structure. In this regard, several teaching activities were designed such as measuring taxicab distance, defining a taxicab circle, finding a geometric locus in taxicab geometry, and…

Computation Techniques for the Volume of a Tetrahedron

ERIC Educational Resources Information Center

Srinivasan, V. K.

2010-01-01

The purpose of this article is to discuss specific techniques for the computation of the volume of a tetrahedron. A few of them are taught in the undergraduate multivariable calculus courses. Few of them are found in text books on coordinate geometry and synthetic solid geometry. This article gathers many of these techniques so as to constitute a…

An approach for management of geometry data

NASA Technical Reports Server (NTRS)

Dube, R. P.; Herron, G. J.; Schweitzer, J. E.; Warkentine, E. R.

1980-01-01

The strategies for managing Integrated Programs for Aerospace Design (IPAD) computer-based geometry are described. The computer model of geometry is the basis for communication, manipulation, and analysis of shape information. IPAD's data base system makes this information available to all authorized departments in a company. A discussion of the data structures and algorithms required to support geometry in IPIP (IPAD's data base management system) is presented. Through the use of IPIP's data definition language, the structure of the geometry components is defined. The data manipulation language is the vehicle by which a user defines an instance of the geometry. The manipulation language also allows a user to edit, query, and manage the geometry. The selection of canonical forms is a very important part of the IPAD geometry. IPAD has a canonical form for each entity and provides transformations to alternate forms; in particular, IPAD will provide a transformation to the ANSI standard. The DBMS schemas required to support IPAD geometry are explained.

On a Microscopic Representation of Space-Time V

NASA Astrophysics Data System (ADS)

Dahm, R.

2017-01-01

In previous parts of this publication series, starting from the Dirac algebra and SU*(4), the ’dual’ compact rank-3 group SU(4) and Lie theory, we have developed some arguments and the reasoning to use (real) projective and (line) Complex geometry directly. Here, we want to extend this approach further in terms of line and Complex geometry and give some analytical examples. As such, we start from quadratic Complexe which we’ve identified in parts III and IV already as yielding naturally the ’light cone’ x_12 + x_22 + x_32 - x_02 = 0 when being related to (homogeneous) point coordinates x_α ^2 and infinitesimal dynamics by tetrahedral Complexe (or line elements). This introduces naturally projective transformations by preserving anharmonic ratios. We summarize some old work of Plücker relating quadratic Complexe to optics and discuss briefly their relation to spherical (and Schrödinger-type) equations as well as an obvious interpretation based on homogeneous coordinates and relations to conics and second order surfaces. Discussing (linear) symplectic symmetry and line coordinates, the main purpose and thread within this paper, however, is the identification and discussion of special relativity as direct invariance properties of line/Complex coordinates as well as their relation to ’quantum field theory’ by complexification of point coordinates or Complexe. This can be established by the Lie mapping1 which relates lines/Complexe to sphere geometry so that SU(2), SU(2)×U(1), SU(2)×SU(2) and the Dirac spinor description emerge without additional assumptions. We give a short outlook in that quadratic Complexe are related to dynamics e.g. power expressions in terms of six-vector products of Complexe, and action principles may be applied. (Quadratic) products like {Fμ ν }{Fμ ν }{{ or }}{Fα {{ }μ ν }}Fμ ν ^α ,1 ≤ α ≤ 3 are natural quadratic Complex expressions which may be extended by line constraints λk · ɛ = 0 with respect to an ’action principle’ so that we identify ’quantum field theory’ with projective or line/Complex geometry having applied the Lie mapping.

Crystal structure of bis-[(phenyl-methanamine-κN)(phthalocyaninato-κ(4) N)zinc] phenyl-methan-amine tris-olvate.

PubMed

Shamsudin, Norzianah; Tan, Ai Ling; Wimmer, Franz L; Young, David J; Tiekink, Edward R T

2015-09-01

The asymmetric unit of the title compound, 2[Zn(C32H16N8)(C7H9N)]·3C7H9N, comprises two independent complex mol-ecules and three benzyl-amine solvent mol-ecules. Each complex mol-ecule features a penta-coordinated Zn(2+) ion within a square-pyramidal geometry, whereby the N5 donor set is defined by four atoms of the phthalocyaninate dianion (PC) and an N-bound benzyl-amine mol-ecule; it is the relative orientations of the latter that differentiate between the independent complex mol-ecules. The uncoordinated benzyl-amine mol-ecules display different conformations in the structure, with syn-Car-Car-Cm-N (ar = aromatic, m = methyl-ene) torsion angles spanning the range -28.7 (10) to 35.1 (14)°. In the crystal, N-H⋯N and N-H⋯π inter-actions lead to supra-molecular layers in the ab plane. The layers have a zigzag topology, have the coordinating and non-coordinating benzyl-amine mol-ecules directed to the inside, and present the essentially flat PC resides to the outside. This arrangement enables adjacent layers to associate via π-π inter-actions [inter-centroid distance between pyrrolyl and fused-benzene rings = 3.593 (2) Å] so that a three-dimensional architecture is formed.

Spectroscopic evaluation of Co(II), Ni(II) and Cu(II) complexes derived from thiosemicarbazone and semicarbazone

NASA Astrophysics Data System (ADS)

Chandra, Sulekh; Kumar, Anil

2007-12-01

Co(II), Ni(II) and Cu(II) complexes were synthesized with thiosemicarbazone (L 1) and semicarbazone (L 2) derived from 2-acetyl furan. These complexes were characterized by elemental analysis, molar conductance, magnetic moment, mass, IR, electronic and EPR spectral studies. The molar conductance measurement of the complexes in DMSO corresponds to non-electrolytic nature. All the complexes are of high-spin type. On the basis of different spectral studies six coordinated geometry may be assigned for all the complexes except Co(L) 2(SO 4) and Cu(L) 2(SO 4) [where L = L 1 and L 2] which are of five coordinated square pyramidal geometry.

SU-E-T-558: Monte Carlo Photon Transport Simulations On GPU with Quadric Geometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chi, Y; Tian, Z; Jiang, S

Purpose: Monte Carlo simulation on GPU has experienced rapid advancements over the past a few years and tremendous accelerations have been achieved. Yet existing packages were developed only in voxelized geometry. In some applications, e.g. radioactive seed modeling, simulations in more complicated geometry are needed. This abstract reports our initial efforts towards developing a quadric geometry module aiming at expanding the application scope of GPU-based MC simulations. Methods: We defined the simulation geometry consisting of a number of homogeneous bodies, each specified by its material composition and limiting surfaces characterized by quadric functions. A tree data structure was utilized tomore » define geometric relationship between different bodies. We modified our GPU-based photon MC transport package to incorporate this geometry. Specifically, geometry parameters were loaded into GPU’s shared memory for fast access. Geometry functions were rewritten to enable the identification of the body that contains the current particle location via a fast searching algorithm based on the tree data structure. Results: We tested our package in an example problem of HDR-brachytherapy dose calculation for shielded cylinder. The dose under the quadric geometry and that under the voxelized geometry agreed in 94.2% of total voxels within 20% isodose line based on a statistical t-test (95% confidence level), where the reference dose was defined to be the one at 0.5cm away from the cylinder surface. It took 243sec to transport 100million source photons under this quadric geometry on an NVidia Titan GPU card. Compared with simulation time of 99.6sec in the voxelized geometry, including quadric geometry reduced efficiency due to the complicated geometry-related computations. Conclusion: Our GPU-based MC package has been extended to support photon transport simulation in quadric geometry. Satisfactory accuracy was observed with a reduced efficiency. Developments for charged particle transport in this geometry are currently in progress.« less

Poly[[nona­aqua­bis­(μ-5-hy­droxy­benzene-1,3-di­carboxyl­ato)(5-hy­droxy­benzene-1,3-di­carboxyl­ato)dicerium(III)] hexa­hydrate

PubMed Central

Fan, Xiao; Daiguebonne, Carole; Guillou, Olivier; Camara, Magatte

2014-01-01

In the title coordination polymer, {[Ce2(C8H4O5)3(H2O)9]·6H2O}n, the asymmetric unit is formed by two CeIII atoms, three 5-hy­droxy­benzene-1,3-di­carboxyl­ate ligands, nine coordinating water mol­ecules and six water mol­ecules of crystallization. The two CeIII atoms are bridged by 5-hy­droxy­benzene-1,3-di­carboxyl­ate ligands acting in a bis-bidentate coordination mode, generating infinite chains along [101]. Both independent metal atoms are nine-coordinated, one by four O atoms from the carboxyl­ate groups of two bridging 5-hy­droxy­benzene-1,3-di­carboxyl­ate ligands and five O atoms from water mol­ecules, generating a tricapped trigonal–prismatic geometry. The coordination around the second CeIII atom is similar, except that one of the water mol­ecules is replaced by an O atom from an additional 5-hy­droxy­benzene-1,3-di­carboxyl­ate ligand acting in a monodentate coordination mode and forming a capped square-anti­prismatic geometry. PMID:24860313

Axial magnetic field and toroidally streaming fast ions in the dense plasma focus are natural consequences of conservation laws in the curved axisymmetric geometry of the current sheath. II. Towards a first principles theory

NASA Astrophysics Data System (ADS)

Auluck, S. K. H.

2017-11-01

This paper continues earlier discussion [S. K. H. Auluck, Phys. Plasmas 21, 102515 (2014)] concerning the formulation of conservation laws of mass, momentum, and energy in a local curvilinear coordinate system in the dense plasma focus. This formulation makes use of the revised Gratton-Vargas snowplow model [S. K. H. Auluck, Phys. Plasmas 20, 112501 (2013)], which provides an analytically defined imaginary surface in three dimensions which resembles the experimentally determined shape of the plasma. Unit vectors along the local tangent to this surface, along the azimuth, and along the local normal define a right-handed orthogonal local curvilinear coordinate system. The simplifying assumption that physical quantities have significant variation only along the normal enables writing laws of conservation of mass, momentum, and energy in the form of effectively one-dimensional hyperbolic conservation law equations using expressions for various differential operators derived for this coordinate system. This formulation demonstrates the highly non-trivial result that the axial magnetic field and toroidally streaming fast ions, experimentally observed by multiple prestigious laboratories, are natural consequences of conservation of mass, momentum, and energy in the curved geometry of the dense plasma focus current sheath. The present paper continues the discussion in the context of a 3-region shock structure similar to the one experimentally observed: an unperturbed region followed by a hydrodynamic shock containing some current followed by a magnetic piston. Rankine-Hugoniot conditions are derived, and expressions are obtained for the specific volumes and pressures using the mass-flux between the hydrodynamic shock and the magnetic piston and current fraction in the hydrodynamic shock as unknown parameters. For the special case of a magnetic piston that remains continuously in contact with the fluid being pushed, the theory gives closed form algebraic results for the fraction of current flowing in the hydrodynamic shock, specific volume, pressure, and fluid velocity of the hydrodynamic shock region, the tangential, normal, and azimuthal components of velocity in the magnetized plasma, the density of the magnetized plasma, the normal and tangential components of the magnetic field, and the tangential, normal, and azimuthal components of the electric field. This explains the occurrence of azimuthally streaming high energy deuterons experimentally observed by Frascati and Stuttgart. The expression derived for the azimuthal component of vector potential can serve as the basis for a proposed experimental test of the theory.

Mononuclear nickel (II) and copper (II) coordination complexes supported by bispicen ligand derivatives: Experimental and computational studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, Nirupama; Niklas, Jens; Poluektov, Oleg

2017-01-01

The synthesis, characterization and density functional theory calculations of mononuclear Ni and Cu complexes supported by the N,N’-Dimethyl-N,N’-bis-(pyridine-2-ylmethyl)-1,2-diaminoethane ligand and its derivatives are reported. The complexes were characterized by X-ray crystallography as well as by UV-visible absorption spectroscopy and EPR spectroscopy. The solid state structure of these coordination complexes revealed that the geometry of the complex depended on the identity of the metal center. Solution phase characterization data are in accord with the solid phase structure, indicating minimal structural changes in solution. Optical spectroscopy revealed that all of the complexes exhibit color owing to d-d transition bands in the visiblemore » region. Magnetic parameters obtained from EPR spectroscopy with other structural data suggest that the Ni(II) complexes are in pseudo-octahedral geometry and Cu(II) complexes are in a distorted square pyramidal geometry. In order to understand in detail how ligand sterics and electronics affect complex topology detailed computational studies were performed. The series of complexes reported in this article will add significant value in the field of coordination chemistry as Ni(II) and Cu(II) complexes supported by tetradentate pyridyl based ligands are rather scarce.« less

Crystallographic studies on complexes of potassium iodide and copper perchlorate with N, Nʹ-dicyclohexylurea tethered to a benzo-12-crown-4

NASA Astrophysics Data System (ADS)

Tripathi, Garima; Ramanathan, Gurunath

2018-03-01

The N, N‧-dicyclohexylurea-capped benzo-12-crown-4 (compound 1) has been synthesized. The coordination behaviour of this compound (1) has been studied by crystallizing it with KI (2) and Cu(ClO4)2 (3) salts. The crystallographic studies were performed with all three compounds. The presence of metal ions significantly affects the crystal packing of the compound 1. The crystal lattice of compound 1 was stabilized by Csbnd H⋯π and Cdbnd O⋯Hsbnd N hydrogen bonding. The presence of KI in compound 2 results in a dimer structure in which iodide anion behaves as a bridging ligand. The K+ forms a perching structure with the crown ring. In the compound 3, Cu2+ ion and ligand molecule (1) crystallized independently. They were connected through hydrogen bonding. Interestingly, Cu2+ adopts two different geometries with the coordination number 5 and 6. The centre Cu2+ (Cu1) adopted an octahedral geometry whereas the terminal Cu2+ (Cu2) acquired square pyramidal geometry. The coordination sphere of Cu2+ contains ClO4- anion and water molecules. Cu2+ ion forms a chain structure through ClO4- anion and water molecules involve in hydrogen bonding with the ligand molecule.

Generalized Squashing Factors for Covariant Description of Magnetic Connectivity in the Solar Corona

NASA Technical Reports Server (NTRS)

Titov, V. S.

2007-01-01

The study of magnetic connectivity in the solar corona reveals a need to generalize the field line mapping technique to arbitrary geometry of the boundaries and systems of coordinates. Indeed, the global description of the connectivity in the corona requires the use of the photospheric and solar wind boundaries. Both are closed surfaces and therefore do not admit a global regular system of coordinates. At least two overlapping regular systems of coordinates for each of the boundaries are necessary in this case to avoid spherical-pole-like singularities in the coordinates of the footpoints. This implies that the basic characteristic of magnetic connectivity-the squashing degree or factor Q of elemental flux tubes, according to Titov and coworkers-must be rewritten in covariant form. Such a covariant expression of Q is derived in this work. The derived expression is very flexible and highly efficient for describing the global magnetic connectivity in the solar corona. In addition, a general expression for a new characteristic Q1, which defines a squashing of the flux tubes in the directions perpendicular to the field lines, is determined. This new quantity makes it possible to filter out the quasi-separatrix layers whose large values of Q are caused by a projection effect at the field lines nearly touching the photosphere. Thus, the value Q1 provides a much more precise description of the volumetric properties of the magnetic field structure. The difference between Q and Q1 is illustrated by comparing their distributions for two configurations, one of which is the Titov-Demoulin model of a twisted magnetic field.

Synthesis and Structural Studies of Calcium and Magnesium Phosphinate and Phosphonate Compounds

NASA Astrophysics Data System (ADS)

Bampoh, Victoria Naa Kwale

The work presented herein describes synthetic methodologies leading to the design of a wide array of magnesium and calcium based phosphinate and phosphonates with possible applications as bone scaffolding materials or additives to bone cements. The challenge to the chemistry of the alkaline earth phosphonate target compounds includes poor solubility of compounds, and poorly understood details on the control of the metal's coordination environment. Hence, less is known on phosphonate based alkaline earth metal organic frameworks as compared to transition metal phosphonates. Factors governing the challenges in obtaining crystalline, well-defined magnesium and calcium solids lie in the large metal diameters, the absence of energetically available d-orbitals to direct metal geometry, as well as the overall weakness of the metal-ligand bonds. A significant part of this project was concerned with the development of suitable reaction conditions to obtain X-ray quality crystals of the reaction products to allow for structural elucidation of the novel compounds. Various methodologies to aid in crystal growth including hydrothermal methods and gel crystallization were employed. We have used phosphinate and phosphonate ligands with different number of phosphorus oxygen atoms as well as diphosphonates with different linker lengths to determine their effects on the overall structural features. An interesting correlation is observed between the dimensionality of products and the increasing number of donor oxygen atoms in the ligands as we progress from phosphinic acid to the phosphorous acids. As an example, monophosphinate ligand only yielded one-dimensional compounds, whereas the phosphonates crystallize as one and two-dimensional compounds, and the di- and triphosphonate based compounds display two or three-dimensional geometries. This thesis provides a selection of calcium and magnesium compounds with one-dimensional geometry, as represented in a calcium phosphinate to novel two-dimensional sheets of magnesium and pillared calcium phosphonates. The preparation of these novel compounds has led to the establishment of synthetic protocols that allow for the direct preparation of compounds with defined structural features.

Nonabelian Bundle Gerbes, Their Differential Geometry and Gauge Theory

NASA Astrophysics Data System (ADS)

Aschieri, Paolo; Cantini, Luigi; Jurčo, Branislav

2005-03-01

Bundle gerbes are a higher version of line bundles, we present nonabelian bundle gerbes as a higher version of principal bundles. Connection, curving, curvature and gauge transformations are studied both in a global coordinate independent formalism and in local coordinates. These are the gauge fields needed for the construction of Yang-Mills theories with 2-form gauge potential.

Kinematics of reflections in subsurface offset and angle-domain image gathers

NASA Astrophysics Data System (ADS)

Dafni, Raanan; Symes, William W.

2018-05-01

Seismic migration in the angle-domain generates multiple images of the earth's interior in which reflection takes place at different scattering-angles. Mechanically, the angle-dependent reflection is restricted to happen instantaneously and at a fixed point in space: Incident wave hits a discontinuity in the subsurface media and instantly generates a scattered wave at the same common point of interaction. Alternatively, the angle-domain image may be associated with space-shift (regarded as subsurface offset) extended migration that artificially splits the reflection geometry. Meaning that, incident and scattered waves interact at some offset distance. The geometric differences between the two approaches amount to a contradictory angle-domain behaviour, and unlike kinematic description. We present a phase space depiction of migration methods extended by the peculiar subsurface offset split and stress its profound dissimilarity. In spite of being in radical contradiction with the general physics, the subsurface offset reveals a link to some valuable angle-domain quantities, via post-migration transformations. The angle quantities are indicated by the direction normal to the subsurface offset extended image. They specifically define the local dip and scattering angles if the velocity at the split reflection coordinates is the same for incident and scattered wave pairs. Otherwise, the reflector normal is not a bisector of the opening angle, but of the corresponding slowness vectors. This evidence, together with the distinguished geometry configuration, fundamentally differentiates the angle-domain decomposition based on the subsurface offset split from the conventional decomposition at a common reflection point. An asymptotic simulation of angle-domain moveout curves in layered media exposes the notion of split versus common reflection point geometry. Traveltime inversion methods that involve the subsurface offset extended migration must accommodate the split geometry in the inversion scheme for a robust and successful convergence at the optimal velocity model.

Automatic Generation of CFD-Ready Surface Triangulations from CAD Geometry

NASA Technical Reports Server (NTRS)

Aftosmis, M. J.; Delanaye, M.; Haimes, R.; Nixon, David (Technical Monitor)

1998-01-01

This paper presents an approach for the generation of closed manifold surface triangulations from CAD geometry. CAD parts and assemblies are used in their native format, without translation, and a part's native geometry engine is accessed through a modeler-independent application programming interface (API). In seeking a robust and fully automated procedure, the algorithm is based on a new physical space manifold triangulation technique which was developed to avoid robustness issues associated with poorly conditioned mappings. In addition, this approach avoids the usual ambiguities associated with floating-point predicate evaluation on constructed coordinate geometry in a mapped space, The technique is incremental, so that each new site improves the triangulation by some well defined quality measure. Sites are inserted using a variety of priority queues to ensure that new insertions will address the worst triangles first, As a result of this strategy, the algorithm will return its 'best' mesh for a given (prespecified) number of sites. Alternatively, the algorithm may be allowed to terminate naturally after achieving a prespecified measure of mesh quality. The resulting triangulations are 'CFD-ready' in that: (1) Edges match the underlying part model to within a specified tolerance. (2) Triangles on disjoint surfaces in close proximity have matching length-scales. (3) The algorithm produces a triangulation such that no angle is less than a given angle bound, alpha, or greater than Pi - 2alpha This result also sets bounds on the maximum vertex degree, triangle aspect-ratio and maximum stretching rate for the triangulation. In addition to tile output triangulations for a variety of CAD parts, tile discussion presents related theoretical results which assert the existence of such all angle bound, and demonstrate that maximum bounds of between 25 deg and 30 deg may be achieved in practice.

Aerial profiling of terrain to define stream-valley geometry: study report

USGS Publications Warehouse

Desai, Mukund; Drohan, William A.; Hursh, John W.; Mamon, Glenn; Youmans, Douglas G.

1976-01-01

A six-month engineering analysis was performed by The Charles Stark Draper Laboratory, Inc., at the request of the U. S. Geological Survey, to investigate the suitability of an airborne instrument package based on inertial techniques to serve as the datum for a laser altimeter in a system for aerial profiling of terrain to determine selected features of stream-valley geometry to an accuracy of ± 0.5 ft. in the vertical coordinate and ± 10 ft. in the horizontal coordinates. Feasible system configuration features a high performance inertial platform incorporating an integral laser tracker, pointing and ranging on retroreflectors on the ground, in order to provide the frequent updates needed to meet the accuracy requirements. In all environments except those of severe gravity gradients the nominal two- by twenty-mile survey area can be covered using three ground-surveyed retroreflectors, interspersed with several unlocated retroreflectors that are surveyed in by the airborne system along a longitudinal path within the river valley when the aircraft arrives over the site. Subsequent transverse profiling runs (traverses that may be spaced as close as one-quarter mile apart) are flown using, in turn, all retroreflectors as updating position references. Pointing and range information from the tracker are optimally combined with the on-board inertial measurements and available gravity data to provide position information and serve as the height datum for a terrain-clearance measuring laser altimeter. Data-logging means and operator display, as well as steering commands to the aircraft autopilot, are provided. The system configuration is capable of operating in single- or twin-engine aircraft including helecopters. It is recommended that work proceed into the design phase.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Navarro, Alejandro Bañón, E-mail: banon@physics.ucla.edu; Jenko, Frank, E-mail: jenko@physics.ucla.edu; Teaca, Bogdan, E-mail: bogdan.teaca@coventry.ac.uk

For a Z-pinch geometry, we report on the nonlinear redistribution of free energy across scales perpendicular to the magnetic guide field, for a turbulent plasma described in the framework of gyrokinetics. The analysis is performed using a local flux-surface approximation, in a regime dominated by electrostatic fluctuations driven by the entropy mode, with both ion and electron species being treated kinetically. To explore the anisotropic nature of the free energy redistribution caused by the emergence of zonal flows, we use a polar coordinate representation for the field-perpendicular directions and define an angular density for the scale flux. Positive values formore » the classically defined (angle integrated) scale flux, which denote a direct energy cascade, are shown to be also composed of negative angular sections, a fact that impacts our understanding of the backscatter of energy and the way in which it enters the modeling of sub-grid scales for turbulence. A definition for the flux of free energy across each perpendicular direction is introduced as well, which shows that the redistribution of energy in the presence of zonal flows is highly anisotropic.« less

Monoatomic and dimer Mn adsorption on the Au(111) surface from first principles

NASA Astrophysics Data System (ADS)

Muñoz, Francisco; Romero, Aldo H.; Mejía-López, Jose; Morán-López, J. L.

2011-05-01

A theoretical study based on the density functional theory of the adsorption of Mn monomers and dimers on a Au-(111) surface is presented. As necessary preliminary steps, the bulk and clean surface electronic structure are calculated, which agree well with previous reports. Then, the electronic structure of the Mn adatom, chemisorbed on four different surface geometries, is analyzed. It is found that the most stable geometry is when the Mn atom is chemisorbed on threefold coordinated sites. Using this geometry for a single adatom a second Mn atom is chemisorbed and the most stable dimer geometrical structure is calculated. The lowest-energy configuration corresponds to the molecule lying parallel to the surface, adsorbed on two topological equivalent threefold coordinated sites. It is also found that the lowest-energy magnetic configuration corresponds to the antiferromagnetic arrangement with individual magnetic moments of 4.64μB. Finally, it is concluded that the dimer is not stable and should fragment at the surface.

Neutron diffraction studies of a four-coordinated hydride in near square-planar geometry

DOE PAGES

Liao, Jian -Hong; Dhayal, Rajendra Singh; Wang, Xiaoping; ...

2014-10-07

The structure of a nanospheric polyhydrido copper cluster, [Cu 20(H) 11{S 2P(O iPr) 2} 9], was determined by single-crystal neutron diffraction. Cu 20 cluster consists of an elongated triangular orthobicupola constructed from 18 Cu atoms that encapsulate a [Cu 2H 5} 3- ion in the center with an exceptionally short Cu-Cu distance. The eleven hydrides in the cluster display three different coordination modes to the Cu atoms: Six μ 3-hydrides in pyramidal geometry, two μ 4-hydrides in tetrahedral cavity, and three μ 4-hydrides in an unprecedented near square-planar geometry. The neutron data set was collected on a small crystal ofmore » the size 0.20 mm x 0.50 mm x 0.65 mm for seven days using the Spallation Neutron Source TOPAZ single-crystal time-of-flight Laue diffractometer at the Oak Ridge National Laboratory. Furthermore, the final R-factor is 8.64% for 16014 reflections.« less

Definition of NASTRAN sets by use of parametric geometry

NASA Technical Reports Server (NTRS)

Baughn, Terry V.; Tiv, Mehran

1989-01-01

Many finite element preprocessors describe finite element model geometry with points, lines, surfaces and volumes. One method for describing these basic geometric entities is by use of parametric cubics which are useful for representing complex shapes. The lines, surfaces and volumes may be discretized for follow on finite element analysis. The ability to limit or selectively recover results from the finite element model is extremely important to the analyst. Equally important is the ability to easily apply boundary conditions. Although graphical preprocessors have made these tasks easier, model complexity may not lend itself to easily identify a group of grid points desired for data recovery or application of constraints. A methodology is presented which makes use of the assignment of grid point locations in parametric coordinates. The parametric coordinates provide a convenient ordering of the grid point locations and a method for retrieving the grid point ID's from the parent geometry. The selected grid points may then be used for the generation of the appropriate set and constraint cards.

Coordinate metrology using scanning probe microscopes

NASA Astrophysics Data System (ADS)

Marinello, F.; Savio, E.; Bariani, P.; Carmignato, S.

2009-08-01

New positioning, probing and measuring strategies in coordinate metrology are needed for the accomplishment of true three-dimensional characterization of microstructures, with uncertainties in the nanometre range. In the present work, the implementation of scanning probe microscopes (SPMs) as systems for coordinate metrology is discussed. A new non-raster measurement approach is proposed, where the probe is moved to sense points along free paths on the sample surface, with no loss of accuracy with respect to traditional raster scanning and scan time reduction. Furthermore, new probes featuring long tips with innovative geometries suitable for coordinate metrology through SPMs are examined and reported.

Microfabricated systems and assays for studying the cytoskeletal organization, micromechanics, and motility patterns of cancerous cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huda, Sabil; Pilans, Didzis; Makurath, Monika

Cell motions are driven by coordinated actions of the intracellular cytoskeleton – actin, microtubules (MTs) and substrate/focal adhesions (FAs). This coordination is altered in metastatic cancer cells resulting in deregulated and increased cellular motility. Microfabrication tools, including photolithography, micromolding, microcontact printing, wet stamping and microfluidic devices have emerged as a powerful set of experimental tools with which to probe and define the differences in cytoskeleton organization/dynamics and cell motility patterns in non-metastatic and metastatic cancer cells. In this paper, we discuss four categories of microfabricated systems: (i) micropatterned substrates for studying of cell motility sub-processes (for example, MT targeting ofmore » FAs or cell polarization); (ii) systems for studying cell mechanical properties, (iii) systems for probing overall cell motility patterns within challenging geometric confines relevant to metastasis (for example, linear and ratchet geometries), and (iv) microfluidic devices that incorporate co-cultures of multiple cell types and chemical gradients to mimic in vivo intravasation/extravasation steps of metastasis. Finally, together, these systems allow for creating controlled microenvironments that not only mimic complex soft tissues, but are also compatible with live cell high-resolution imaging and quantitative analysis of single cell behavior.« less

Microfabricated systems and assays for studying the cytoskeletal organization, micromechanics, and motility patterns of cancerous cells

DOE PAGES

Huda, Sabil; Pilans, Didzis; Makurath, Monika; ...

2014-08-28

Cell motions are driven by coordinated actions of the intracellular cytoskeleton – actin, microtubules (MTs) and substrate/focal adhesions (FAs). This coordination is altered in metastatic cancer cells resulting in deregulated and increased cellular motility. Microfabrication tools, including photolithography, micromolding, microcontact printing, wet stamping and microfluidic devices have emerged as a powerful set of experimental tools with which to probe and define the differences in cytoskeleton organization/dynamics and cell motility patterns in non-metastatic and metastatic cancer cells. In this paper, we discuss four categories of microfabricated systems: (i) micropatterned substrates for studying of cell motility sub-processes (for example, MT targeting ofmore » FAs or cell polarization); (ii) systems for studying cell mechanical properties, (iii) systems for probing overall cell motility patterns within challenging geometric confines relevant to metastasis (for example, linear and ratchet geometries), and (iv) microfluidic devices that incorporate co-cultures of multiple cell types and chemical gradients to mimic in vivo intravasation/extravasation steps of metastasis. Finally, together, these systems allow for creating controlled microenvironments that not only mimic complex soft tissues, but are also compatible with live cell high-resolution imaging and quantitative analysis of single cell behavior.« less

Metric on the space of quantum states from relative entropy. Tomographic reconstruction

NASA Astrophysics Data System (ADS)

Man'ko, Vladimir I.; Marmo, Giuseppe; Ventriglia, Franco; Vitale, Patrizia

2017-08-01

In the framework of quantum information geometry, we derive, from quantum relative Tsallis entropy, a family of quantum metrics on the space of full rank, N level quantum states, by means of a suitably defined coordinate free differential calculus. The cases N=2, N=3 are discussed in detail and notable limits are analyzed. The radial limit procedure has been used to recover quantum metrics for lower rank states, such as pure states. By using the tomographic picture of quantum mechanics we have obtained the Fisher-Rao metric for the space of quantum tomograms and derived a reconstruction formula of the quantum metric of density states out of the tomographic one. A new inequality obtained for probabilities of three spin-1/2 projections in three perpendicular directions is proposed to be checked in experiments with superconducting circuits.

Highly effective action from large N gauge fields

NASA Astrophysics Data System (ADS)

Yang, Hyun Seok

2014-10-01

Recently Schwarz put forward a conjecture that the world-volume action of a probe D3-brane in an AdS5×S5 background of type IIB superstring theory can be reinterpreted as the highly effective action (HEA) of four-dimensional N =4 superconformal field theory on the Coulomb branch. We argue that the HEA can be derived from the noncommutative (NC) field theory representation of the AdS/CFT correspondence and the Seiberg-Witten (SW) map defining a spacetime field redefinition between ordinary and NC gauge fields. It is based only on the well-known facts that the master fields of large N matrices are higher-dimensional NC U(1) gauge fields and the SW map is a local coordinate transformation eliminating U(1) gauge fields known as the Darboux theorem in symplectic geometry.

Synthesis, structure, and luminescence property of a series of Ag–Ln coordination polymers with the N-heterocyclic carboxylato ligand

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, Jing, E-mail: jinjing_crystal@126.com; Chen, Chong; Gao, Yan

Six Ln–Ag coordination polymers {[LnAg_2(IN)_4(H_2O)_5]·NO_3·2H_2O}{sub n} (Ln=Ho (1) and Tb (2), HIN=isonicotinic acid), {[PrAg_2(IN)_4(H_2O)_2]·NO_3·H_2O}{sub n} (3), [LnAg(pdc){sub 2}]{sub n} (Ln=Eu(4) and Pr (5), H{sub 2}pdc=3,4-pyridine-dicarboxylic acid) and [NdAg(bidc){sub 2}(H{sub 2}O){sub 4}]{sub n} (6) (H{sub 2}bidc=benzimidazole-5,6-dicarboxylic acid) have been hydrothermally synthesized and characterized by single crystal X-ray diffraction, elemental analysis, IR, UV–vis-NIR absorption spectra, fluorescence spectra and thermogravimetric analysis. Structural analyses reveal that the six polymers exhibit 0D (polymer (1)), 1D (polymer (2)), 2D (polymers (3) and (5)) and 3D (polymers (4) and (6)) infinite structures, respectively. Polymers (1)–(6) exhibit the Ln(III) characteristic emission in the near-infrared (NIR) region or inmore » the visible region. Especially, the NIR emission bands of polymers 1, 5 and 6 evidently present shift or splitting due to formation of the Ln–Ag coordination polymers. This can be attributed to the tune of inner levels in Ln–Ag system caused by the interact and influence between the 4d orbital of the Ag(I) ion and the 4f orbital of the Ln(III) ion, which can be confirmed by the UV–vis-NIR absorption spectra of the polymers. In addition, the distortion of coordination geometry as well as difference of the coordination number around the Ag(I) ion affect the structure framework. - Graphical abstract: Six Ag–Ln coordination polymers have been hydrothermally synthesized and characterized. The photoluminescence properties were studied. The distortion of coordination geometry of Ag(I) ion affect structure framework. Introduction of Ag(I) cause wonderful changes to the NIR emission of Ln(III) ions. - Highlights: • Six Ln–Ag polymers have been synthesized and characterized. • The distortion of coordination geometry of Ag(I) ion affect structure framework. • Introduction of Ag(I) cause wonderful changes to the NIR emission of Ln(III) ions.« less

Computation of transonic potential flow about 3 dimensional inlets, ducts, and bodies

NASA Technical Reports Server (NTRS)

Reyhner, T. A.

1982-01-01

An analysis was developed and a computer code, P465 Version A, written for the prediction of transonic potential flow about three dimensional objects including inlet, duct, and body geometries. Finite differences and line relaxation are used to solve the complete potential flow equation. The coordinate system used for the calculations is independent of body geometry. Cylindrical coordinates are used for the computer code. The analysis is programmed in extended FORTRAN 4 for the CYBER 203 vector computer. The programming of the analysis is oriented toward taking advantage of the vector processing capabilities of this computer. Comparisons of computed results with experimental measurements are presented to verify the analysis. Descriptions of program input and output formats are also presented.

Computation of Relative Magnetic Helicity in Spherical Coordinates

NASA Astrophysics Data System (ADS)

Moraitis, Kostas; Pariat, Étienne; Savcheva, Antonia; Valori, Gherardo

2018-06-01

Magnetic helicity is a quantity of great importance in solar studies because it is conserved in ideal magnetohydrodynamics. While many methods for computing magnetic helicity in Cartesian finite volumes exist, in spherical coordinates, the natural coordinate system for solar applications, helicity is only treated approximately. We present here a method for properly computing the relative magnetic helicity in spherical geometry. The volumes considered are finite, of shell or wedge shape, and the three-dimensional magnetic field is considered to be fully known throughout the studied domain. Testing of the method with well-known, semi-analytic, force-free magnetic-field models reveals that it has excellent accuracy. Further application to a set of nonlinear force-free reconstructions of the magnetic field of solar active regions and comparison with an approximate method used in the past indicates that the proposed method can be significantly more accurate, thus making our method a promising tool in helicity studies that employ spherical geometry. Additionally, we determine and discuss the applicability range of the approximate method.

Intelligent Patching of Conceptual Geometry for CFD Analysis

NASA Technical Reports Server (NTRS)

Li, Wu

2010-01-01

The iPatch computer code for intelligently patching surface grids was developed to convert conceptual geometry to computational fluid dynamics (CFD) geometry (see figure). It automatically uses bicubic B-splines to extrapolate (if necessary) each surface in a conceptual geometry so that all the independently defined geometric components (such as wing and fuselage) can be intersected to form a watertight CFD geometry. The software also computes the intersection curves of surface patches at any resolution (up to 10.4 accuracy) specified by the user, and it writes the B-spline surface patches, and the corresponding boundary points, for the watertight CFD geometry in the format that can be directly used by the grid generation tool VGRID. iPatch requires that input geometry be in PLOT3D format where each component surface is defined by a rectangular grid {(x(i,j), y(i,j), z(i,j)):1less than or equal to i less than or equal to m, 1 less than or equal to j less than or equal to n} that represents a smooth B-spline surface. All surfaces in the PLOT3D file conceptually represent a watertight geometry of components of an aircraft on the half-space y greater than or equal to 0. Overlapping surfaces are not allowed, but could be fixed by a utility code "fixp3d". The fixp3d utility code first finds the two grid lines on the two surface grids that are closest to each other in Hausdorff distance (a metric to measure the discrepancies of two sets); then uses one of the grid lines as the transition line, extending grid lines on one grid to the other grid to form a merged grid. Any two connecting surfaces shall have a "visually" common boundary curve, or can be described by an intersection relationship defined in a geometry specification file. The intersection of two surfaces can be at a conceptual level. However, the intersection is directional (along either i or j index direction), and each intersecting grid line (or its spine extrapolation) on the first surface should intersect the second surface. No two intersection relationships will result in a common intersection point of three surfaces. The output files of iPatch are IGES, d3m, and mapbc files that define the CFD geometry in VGRID format. The IGES file gives the NURBS definition of the outer mold line in the geometry. The d3m file defines how the outer mold line is broken into surface patches whose boundary curves are defined by points. The mapbc file specifies what the boundary condition is on each patch and the corresponding NURBS surface definition of each non-planar patch in the IGES file.

Stabilizing embedology: Geometry-preserving delay-coordinate maps

NASA Astrophysics Data System (ADS)

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.

Stabilizing embedology: Geometry-preserving delay-coordinate maps.

PubMed

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.

Estimation of ICBM (Intercontinental Ballistic Missile) Performance Parameters

DTIC Science & Technology

1985-12-01

Formulation . . . . . 42 Staging Event Detection . . . . . . 43 Staging Estimator for Two State System . 46 * Staging Time and Vehicle Parameter...6 4. Land Based Sensor Coordinate System . . . . 10 5. Radar Site Geometry . . . . . . . . . 1 6. Observation Geometry . . . . . . . . . 12 7...Ve dm mi + dmi+d Figure 3. Rocket Thrust of fuel, the equation of motion of the rocket can be devel--S oped. This is a closed system of particles

Optimizing Patient-centered Communication and Multidisciplinary Care Coordination in Emergency Diagnostic Imaging: A Research Agenda.

PubMed

Sabbatini, Amber K; Merck, Lisa H; Froemming, Adam T; Vaughan, William; Brown, Michael D; Hess, Erik P; Applegate, Kimberly E; Comfere, Nneka I

2015-12-01

Patient-centered emergency diagnostic imaging relies on efficient communication and multispecialty care coordination to ensure optimal imaging utilization. The construct of the emergency diagnostic imaging care coordination cycle with three main phases (pretest, test, and posttest) provides a useful framework to evaluate care coordination in patient-centered emergency diagnostic imaging. This article summarizes findings reached during the patient-centered outcomes session of the 2015 Academic Emergency Medicine consensus conference "Diagnostic Imaging in the Emergency Department: A Research Agenda to Optimize Utilization." The primary objective was to develop a research agenda focused on 1) defining component parts of the emergency diagnostic imaging care coordination process, 2) identifying gaps in communication that affect emergency diagnostic imaging, and 3) defining optimal methods of communication and multidisciplinary care coordination that ensure patient-centered emergency diagnostic imaging. Prioritized research questions provided the framework to define a research agenda for multidisciplinary care coordination in emergency diagnostic imaging. © 2015 by the Society for Academic Emergency Medicine.

Documentation of program COORDC to generate and coordinate system for 3D corners with or without fillet using body fitted curvilinear coordinates, part 2

NASA Technical Reports Server (NTRS)

Kumar, D.

1980-01-01

The computer program COORDC generates a body fitted curvilinear coordinate system for corner geometry with or without corner fillets. It is assumed that at any given xi, x remains constant; consequently the only variation is in y and z. It is also assumed that for all xi's in the physical plane the coordinate system in y-z plane is similar. This enables solution of coordinate system for one particular xi = 1 (x for xi = 1 is arbitrarily chosen to be 0.0) and the solution for all other xi plane can be easily specified once the coordinates in the physical plane on the line 1 or = to xi or = to IMAX, eta = 1, zeta = 1 are specified.

Reference coordinate systems: An update. Supplement 11

NASA Technical Reports Server (NTRS)

Mueller, Ivan I.

1988-01-01

A common requirement for all geodetic investigations is a well-defined coordinate system attached to the earth in some prescribed way, as well as a well-defined inertial coordinate system in which the motions of the terrestrial frame can be monitored. The paper deals with the problems encountered when establishing such coordinate systems and the transformations between them. In addition, problems related to the modeling of the deformable earth are discussed. This paper is an updated version of the earlier work, Reference Coordinate Systems for Earth Dynamics: A Preview, by the author.

High level continuity for coordinate generation with precise controls

NASA Technical Reports Server (NTRS)

Eiseman, P. R.

1982-01-01

Coordinate generation techniques with precise local controls have been derived and analyzed for continuity requirements up to both the first and second derivatives, and have been projected to higher level continuity requirements from the established pattern. The desired local control precision was obtained when a family of coordinate surfaces could be uniformly distributed without a consequent creation of flat spots on the coordinate curves transverse to the family. Relative to the uniform distribution, the family could be redistributed from an a priori distribution function or from a solution adaptive approach, both without distortion from the underlying transformation which may be independently chosen to fit a nontrivial geometry and topology.

Computational fluid dynamics for propulsion technology: Geometric grid visualization in CFD-based propulsion technology research

NASA Technical Reports Server (NTRS)

Ziebarth, John P.; Meyer, Doug

1992-01-01

The coordination is examined of necessary resources, facilities, and special personnel to provide technical integration activities in the area of computational fluid dynamics applied to propulsion technology. Involved is the coordination of CFD activities between government, industry, and universities. Current geometry modeling, grid generation, and graphical methods are established to use in the analysis of CFD design methodologies.

Chloridotetra­kis(pyridine-4-carb­alde­hyde-κN)copper(II) chloride

PubMed Central

Meng, Xiu-Jin; Zhang, Shu-Hua; Yang, Ge-Ge; Huang, Xue-Ren; Jiang, Yi-Min

2009-01-01

In the mol­ecular structure of the title compound, [CuCl(C6H5NO)4]Cl, the CuII atom is coordinated by four N atoms of four pyridine-4-carboxaldehyde ligands and one chloride anion in a slightly distorted square-pyramidal coordination geometry. There is also a non-coordinating Cl− anion in the crystal structure. The CuII atom and both Cl atoms are situated on fourfold rotation axes. A weak C—H⋯Cl inter­action is also present. PMID:21578129

Novel Spectral Representations and Sparsity-Driven Algorithms for Shape Modeling and Analysis

NASA Astrophysics Data System (ADS)

Zhong, Ming

In this dissertation, we focus on extending classical spectral shape analysis by incorporating spectral graph wavelets and sparsity-seeking algorithms. Defined with the graph Laplacian eigenbasis, the spectral graph wavelets are localized both in the vertex domain and graph spectral domain, and thus are very effective in describing local geometry. With a rich dictionary of elementary vectors and forcing certain sparsity constraints, a real life signal can often be well approximated by a very sparse coefficient representation. The many successful applications of sparse signal representation in computer vision and image processing inspire us to explore the idea of employing sparse modeling techniques with dictionary of spectral basis to solve various shape modeling problems. Conventional spectral mesh compression uses the eigenfunctions of mesh Laplacian as shape bases, which are highly inefficient in representing local geometry. To ameliorate, we advocate an innovative approach to 3D mesh compression using spectral graph wavelets as dictionary to encode mesh geometry. The spectral graph wavelets are locally defined at individual vertices and can better capture local shape information than Laplacian eigenbasis. The multi-scale SGWs form a redundant dictionary as shape basis, so we formulate the compression of 3D shape as a sparse approximation problem that can be readily handled by greedy pursuit algorithms. Surface inpainting refers to the completion or recovery of missing shape geometry based on the shape information that is currently available. We devise a new surface inpainting algorithm founded upon the theory and techniques of sparse signal recovery. Instead of estimating the missing geometry directly, our novel method is to find this low-dimensional representation which describes the entire original shape. More specifically, we find that, for many shapes, the vertex coordinate function can be well approximated by a very sparse coefficient representation with respect to the dictionary comprising its Laplacian eigenbasis, and it is then possible to recover this sparse representation from partial measurements of the original shape. Taking advantage of the sparsity cue, we advocate a novel variational approach for surface inpainting, integrating data fidelity constraints on the shape domain with coefficient sparsity constraints on the transformed domain. Because of the powerful properties of Laplacian eigenbasis, the inpainting results of our method tend to be globally coherent with the remaining shape. Informative and discriminative feature descriptors are vital in qualitative and quantitative shape analysis for a large variety of graphics applications. We advocate novel strategies to define generalized, user-specified features on shapes. Our new region descriptors are primarily built upon the coefficients of spectral graph wavelets that are both multi-scale and multi-level in nature, consisting of both local and global information. Based on our novel spectral feature descriptor, we developed a user-specified feature detection framework and a tensor-based shape matching algorithm. Through various experiments, we demonstrate the competitive performance of our proposed methods and the great potential of spectral basis and sparsity-driven methods for shape modeling.

Effect of Heteroatoms on Field-Induced Slow Magnetic Relaxation of Mononuclear FeIII ( S = 5/2) Ions within Polyoxometalates.

PubMed

Minato, Takuo; Aravena, Daniel; Ruiz, Eliseo; Yamaguchi, Kazuya; Mizuno, Noritaka; Suzuki, Kosuke

2018-06-01

In this paper, the synthesis and magnetic properties of mononuclear Fe III -containing polyoxometalates (POMs) with different types of heteroatoms, TBA 7 H 10 [(A-α-XW 9 O 34 ) 2 Fe] (II X , X = Ge, Si; TBA = tetra- n-butylammonium), are reported. In these POMs, mononuclear highly distorted six-coordinate octahedral [FeO 6 ] 9- units are sandwiched by two trivacant lacunary units [A-α-XW 9 O 34 ] 10- (X = Ge, Si). These POMs exhibit field-induced slow magnetic relaxation based on the single high-spin Fe III magnetic center ( S = 5/2). Combining experiment and ab initio calculations, we investigated the effect of heteroatoms of the lacunary units on the field-induced slow magnetic relaxation of these POMs. By changing the heteroatoms from Si (II Si ) to Ge (II Ge ), the coordination geometry around the Fe III ion is mildly changed. Concretely, the axial Fe-O bond length in II Ge is shortened compared with that in II Si , and consequently the distortion of the [FeO 6 ] 9- unit in II Ge from the ideal octahedral coordination geometry becomes larger than that in II Si . The effective demagnetization barrier of II Ge (11.4 K) is slightly larger than that of II Si (9.2 K). Multireference ab initio calculations predict zero-field splitting parameters in good agreement with experiment. Although the differences in the coordination geometries and magnetic properties of II Ge and II Si are quite small, ab initio calculations indicate subtle changes in the magnetic anisotropy which are in line with the observed magnetic relaxation properties.

Influence of probe geometry on pitot-probe displacement in supersonic turbulent flow

NASA Technical Reports Server (NTRS)

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.

Review and Evaluation of Hand-Arm Coordinate Systems for Measuring Vibration Exposure, Biodynamic Responses, and Hand Forces.

PubMed

Dong, Ren G; Sinsel, Erik W; Welcome, Daniel E; Warren, Christopher; Xu, Xueyan S; McDowell, Thomas W; Wu, John Z

2015-09-01

The hand coordinate systems for measuring vibration exposures and biodynamic responses have been standardized, but they are not actually used in many studies. This contradicts the purpose of the standardization. The objectives of this study were to identify the major sources of this problem, and to help define or identify better coordinate systems for the standardization. This study systematically reviewed the principles and definition methods, and evaluated typical hand coordinate systems. This study confirms that, as accelerometers remain the major technology for vibration measurement, it is reasonable to standardize two types of coordinate systems: a tool-based basicentric (BC) system and an anatomically based biodynamic (BD) system. However, these coordinate systems are not well defined in the current standard. Definition of the standard BC system is confusing, and it can be interpreted differently; as a result, it has been inconsistently applied in various standards and studies. The standard hand BD system is defined using the orientation of the third metacarpal bone. It is neither convenient nor defined based on important biological or biodynamic features. This explains why it is rarely used in practice. To resolve these inconsistencies and deficiencies, we proposed a revised method for defining the realistic handle BC system and an alternative method for defining the hand BD system. A fingertip-based BD system for measuring the principal grip force is also proposed based on an important feature of the grip force confirmed in this study.

Review and Evaluation of Hand–Arm Coordinate Systems for Measuring Vibration Exposure, Biodynamic Responses, and Hand Forces

PubMed Central

Dong, Ren G.; Sinsel, Erik W.; Welcome, Daniel E.; Warren, Christopher; Xu, Xueyan S.; McDowell, Thomas W.; Wu, John Z.

2015-01-01

The hand coordinate systems for measuring vibration exposures and biodynamic responses have been standardized, but they are not actually used in many studies. This contradicts the purpose of the standardization. The objectives of this study were to identify the major sources of this problem, and to help define or identify better coordinate systems for the standardization. This study systematically reviewed the principles and definition methods, and evaluated typical hand coordinate systems. This study confirms that, as accelerometers remain the major technology for vibration measurement, it is reasonable to standardize two types of coordinate systems: a tool-based basicentric (BC) system and an anatomically based biodynamic (BD) system. However, these coordinate systems are not well defined in the current standard. Definition of the standard BC system is confusing, and it can be interpreted differently; as a result, it has been inconsistently applied in various standards and studies. The standard hand BD system is defined using the orientation of the third metacarpal bone. It is neither convenient nor defined based on important biological or biodynamic features. This explains why it is rarely used in practice. To resolve these inconsistencies and deficiencies, we proposed a revised method for defining the realistic handle BC system and an alternative method for defining the hand BD system. A fingertip-based BD system for measuring the principal grip force is also proposed based on an important feature of the grip force confirmed in this study. PMID:26929824

Parameter Estimation as a Problem in Statistical Thermodynamics.

PubMed

Earle, Keith A; Schneider, David J

2011-03-14

In this work, we explore the connections between parameter fitting and statistical thermodynamics using the maxent principle of Jaynes as a starting point. In particular, we show how signal averaging may be described by a suitable one particle partition function, modified for the case of a variable number of particles. These modifications lead to an entropy that is extensive in the number of measurements in the average. Systematic error may be interpreted as a departure from ideal gas behavior. In addition, we show how to combine measurements from different experiments in an unbiased way in order to maximize the entropy of simultaneous parameter fitting. We suggest that fit parameters may be interpreted as generalized coordinates and the forces conjugate to them may be derived from the system partition function. From this perspective, the parameter fitting problem may be interpreted as a process where the system (spectrum) does work against internal stresses (non-optimum model parameters) to achieve a state of minimum free energy/maximum entropy. Finally, we show how the distribution function allows us to define a geometry on parameter space, building on previous work[1, 2]. This geometry has implications for error estimation and we outline a program for incorporating these geometrical insights into an automated parameter fitting algorithm.

Measurement of drill grinding parameters using laser sensor

NASA Astrophysics Data System (ADS)

Yanping, Peng; Kumehara, Hiroyuki; Wei, Zhang; Nomura, Takashi

2005-12-01

To measure the grinding parameters and geometry parameters accurately for a drill point is essential to its design and reconditioning. In recent years, a number of non-contact coordinate measuring apparatuses, using CCD camera or laser sensors, are developed. But, a lot work is to be done for further improvement. This paper reports another kind of laser coordinate meter. As an example of its application, the method for geometry inspection of the drill flank surface is detailed. Measured data from laser scanning on the flank surface around some points with several 2-dimensional curves are analyzed with mathematical procedure. If one of these curves turns to be a straight line, it must be the generatrix of the grinding cone. Thus, the grinding parameters are determined by a set of three generatrices. Then, the measurement method and data processing procedure are proposed. Its validity is assessed by measuring a sample with given parameters. The point geometry measured agrees well with the known values. In comparison with other methods in the published literature, it is simpler in computation and more accurate in results.

QCD Condensates and Holographic Wilson Loops for Asymptotically AdS Spaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Quevedo, R. Carcasses; Goity, Jose L.; Trinchero, Roberto C.

2014-02-01

The minimization of the Nambu-Goto (NG) action for a surface whose contour defines a circular Wilson loop of radius a placed at a finite value of the coordinate orthogonal to the border is considered. This is done for asymptotically AdS spaces. The condensates of dimension n = 2, 4, 6, 8, and 10 are calculated in terms of the coefficients in the expansion in powers of the radius a of the on-shell subtracted NG action for small a->0. The subtraction employed is such that it presents no conflict with conformal invariance in the AdS case and need not introduce anmore » additional infrared scale for the case of confining geometries. It is shown that the UV value of the gluon condensates is universal in the sense that it only depends on the first coefficients of the difference with the AdS case.« less

Modeling and observations of an elevated, moving infrasonic source: Eigenray methods.

PubMed

Blom, Philip; Waxler, Roger

2017-04-01

The acoustic ray tracing relations are extended by the inclusion of auxiliary parameters describing variations in the spatial ray coordinates and eikonal vector due to changes in the initial conditions. Computation of these parameters allows one to define the geometric spreading factor along individual ray paths and assists in identification of caustic surfaces so that phase shifts can be easily identified. A method is developed leveraging the auxiliary parameters to identify propagation paths connecting specific source-receiver geometries, termed eigenrays. The newly introduced method is found to be highly efficient in cases where propagation is non-planar due to horizontal variations in the propagation medium or the presence of cross winds. The eigenray method is utilized in analysis of infrasonic signals produced by a multi-stage sounding rocket launch with promising results for applications of tracking aeroacoustic sources in the atmosphere and specifically to analysis of motor performance during dynamic tests.

Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane

DOE PAGES

Snyder, Benjamin E. R.; Bottger, Lars H.; Bols, Max L.; ...

2018-04-02

Iron-containing zeolites exhibit unprecedented reactivity in the low-temperature hydroxylation of methane to form methanol. Reactivity occurs at a mononuclear ferrous active site, α-Fe(II), that is activated by N 2O to form the reactive intermediate α-O. This has been defined as an Fe(IV)=O species. Using nuclear resonance vibrational spectroscopy coupled to X-ray absorption spectroscopy, we probe the bonding interaction between the iron center, its zeolite lattice-derived ligands, and the reactive oxygen. α-O is found to contain an unusually strong Fe(IV)=O bond resulting from a constrained coordination geometry enforced by the zeolite lattice. As a result, density functional theory calculations clarify howmore » the experimentally determined geometric structure of the active site leads to an electronic structure that is highly activated to perform H-atom abstraction.« less

Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Snyder, Benjamin E. R.; Bottger, Lars H.; Bols, Max L.

Iron-containing zeolites exhibit unprecedented reactivity in the low-temperature hydroxylation of methane to form methanol. Reactivity occurs at a mononuclear ferrous active site, α-Fe(II), that is activated by N 2O to form the reactive intermediate α-O. This has been defined as an Fe(IV)=O species. Using nuclear resonance vibrational spectroscopy coupled to X-ray absorption spectroscopy, we probe the bonding interaction between the iron center, its zeolite lattice-derived ligands, and the reactive oxygen. α-O is found to contain an unusually strong Fe(IV)=O bond resulting from a constrained coordination geometry enforced by the zeolite lattice. As a result, density functional theory calculations clarify howmore » the experimentally determined geometric structure of the active site leads to an electronic structure that is highly activated to perform H-atom abstraction.« less

Stringy Gravity: Solving the Dark Problems at `short' distance

NASA Astrophysics Data System (ADS)

Park, Jeong-Hyuck

2018-01-01

Dictated by Symmetry Principle, string theory predicts not General Relativity but its own gravity which assumes the entire closed string massless sector to be geometric and thus gravitational. In terms of R/(MG), i.e. the dimensionless radial variable normalized by mass, Stringy Gravity agrees with General Relativity toward infinity, but modifies it at short distance. At far short distance, gravitational force can be even repulsive. These may solve the dark matter and energy problems, as they arise essentially from small R/(MG) observations: long distance divided by much heavier mass. We address the pertinent differential geometry for Stringy Gravity, stringy Equivalence Principle, stringy geodesics and the minimal coupling to the Standard Model. We highlight the notion of `doubled-yet-gauged' coordinate system, in which a gauge orbit corresponds to a single physical point and proper distance is defined between two gauge orbits by a path integral.

Multiphysics Simulation of Welding-Arc and Nozzle-Arc System: Mathematical-Model, Solution-Methodology and Validation

NASA Astrophysics Data System (ADS)

Pawar, Sumedh; Sharma, Atul

2018-01-01

This work presents mathematical model and solution methodology for a multiphysics engineering problem on arc formation during welding and inside a nozzle. A general-purpose commercial CFD solver ANSYS FLUENT 13.0.0 is used in this work. Arc formation involves strongly coupled gas dynamics and electro-dynamics, simulated by solution of coupled Navier-Stoke equations, Maxwell's equations and radiation heat-transfer equation. Validation of the present numerical methodology is demonstrated with an excellent agreement with the published results. The developed mathematical model and the user defined functions (UDFs) are independent of the geometry and are applicable to any system that involves arc-formation, in 2D axisymmetric coordinates system. The high-pressure flow of SF6 gas in the nozzle-arc system resembles arc chamber of SF6 gas circuit breaker; thus, this methodology can be extended to simulate arcing phenomenon during current interruption.

An intuitive two-fluid picture of spontaneous 2D collisionless magnetic reconnection and whistler wave generation

NASA Astrophysics Data System (ADS)

Yoon, Young Dae; Bellan, Paul M.

2018-05-01

An intuitive and physical two-fluid picture of spontaneous 2D collisionless magnetic reconnection and whistler wave generation is presented in the framework of 3D electron-magnetohydrodynamics. In this regime, canonical circulation (Q =me∇×u +qeB ) flux tubes can be defined in analogy to magnetic flux tubes in ideal magnetohydrodynamics. Following the 3D behavior of these Q flux tubes provides a new perspective on collisionless reconnection—a perspective that has been hard to perceive via examinations of 2D projections. This shows that even in a 2D geometry with an ignorable coordinate, a 3D examination is essential for a full comprehension of the process. Intuitive answers are given to three main questions in collisionless reconnection: why is reconnection spontaneous, why do particles accelerate extremely fast, and why are whistler waves generated? Possible extensions to other regimes are discussed.

A Convective Coordinate Approach to Continuum Mechanics with Application to Electrodynamics

DTIC Science & Technology

2013-01-01

7 3. Differential Operators in Curvilinear Spaces 9 3.1 The Covariant...the particles in an arbitrary (perhaps initial or even fictitious) configuration, and a set of spatial coordinates that fixes locations in space (that...of field quantities defined in such spaces . 2.1 The Background Cartesian System Before defining the physical coordinate systems at the heart of this

Structure of thallium(III) chloride, bromide, and cyanide complexes in aqueous solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blixt, J.; Glaser, J.; Sandstroem, M.

1995-05-10

The structures of the hydrated thallium(III) halide and pseudohalide complexes, [TlX{sub n}(OH{sub 2}){sub m}]{sup (3-d)+}, X = Cl, Br, CN, in aqueous solution have been studied by a combination of X-ray absorption fine structure spectroscopy (XAFS), large-angle X-ray scattering (LAXS), and vibrational spectroscopic (Raman and IR) techniques including far-infrared studies of aqueous solutions and some solid phases with known structures. The vibrational Tl-X frequencies of all complexes are reported, force constants are calculated using normal coordinate analysis, and assignments are given. The structural results are consistent with octahedral six-coordination for the cationic complexes Tl(OH{sub 2}){sub 6}{sup 3$PLU}, TlX(OH{sub 2}){sub 5}{supmore » 2+}, and trans-TlX{sub 2}(OH{sub 2}){sub 4}{sup +}. The coordination geometry changes to trigonal bipyramidal for the neutral TlBr{sub 3}(OH{sub 2}){sub 2} complex and possibly also for TlCl{sub 3}(OH{sub 2}){sub 2}. The TlX{sub 4}{sup -} complexes are all tetrahedral. Higher chloride complexes, TlCl{sub 5}(OH{sub 2}){sup 2-} and TlCl{sub 6}{sup 3-}, are formed and have again octahedral coordination geometry. 65 refs., 7 figs., 5 tabs.« less

Controlled coordination in vanadium(V) dimethylhydrazido compounds.

PubMed

Sakuramoto, Takashi; Moriuchi, Toshiyuki; Hirao, Toshikazu

2016-11-01

The vanadium(V) dimethylhydrazido compounds were structurally characterized to elucidate the effect of the alkoxide ligands in the coordination environment of vanadium(V) hydrazido center. The single-crystal X-ray structure determination of the vanadium(V) dimethylhydrazido compound with isopropoxide ligands revealed a dimeric structure with the V(1)-N(1) distance of 1.680(5)Å, in which each vanadium atom is coordinated in a distorted trigonal-bipyramidal geometry (τ 5 =0.81) with the hydrazido and bridging isopropoxide ligands in the apical positions. On the contrary, nearly tetrahedral arrangement around the vanadium metal center (τ 4 =0.06) with the V(1)-N(1) distance of 1.660(2)Å was observed in the vanadium(V) dimethylhydrazido compound with tert-butoxide ligands. The introduction of the 2,2',2″-nitrilotriethoxide ligand led to a pseudo-trigonal-bipyramidal geometry (τ 5 =0.92) at the vanadium center with the V(1)-N(1) distance of 1.691(5)Å, wherein vanadium atom is pulled out of the plane formed by the nitrilotriethoxide oxygen atoms in the direction of the hydrazido nitrogen. The coordination from the apical ligand in the vanadium(V) dimethylhydrazido compound was found to result in the longer V(1)-N(1) distance. Copyright © 2016 Elsevier Inc. All rights reserved.

ESR, spectroscopic, and quantum-chemical studies on the electronic structures of complexes formed by Cu(I) with radicals (in Russian)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gritsan, N.P.; Usov, O.M.; Shokhirev, N.V.

1986-07-01

The optical and ESR spectra have been examined for complexes of Cu(I) with various radicals, which contain various numbers of Cl/sup -/ ions in the central-atom coordination sphere. The spin-Hamiltonian parameters have been determined for all these radical complexes, and the observed ESR spectra have been compared with those calculated with allowance for second-order effects. The observed values for the isotropic and anisotropic components of the HFI constant from the central ion have been used to estimate the contributions from the 4s and 3d/sup 2//sub z/ orbitals of the copper ion to the unpaired-electron MO. Quantum-chemical calculations have been performedmore » by the INDO method on the electronic structures and geometries of complexes formed by CH/sub 2/OH with Cu(I) for various Cl/sup -/ contents in the coordination sphere. The radical is coordinated by the ..pi.. orbital on the carbon atom, and the stabilities of the radical complexes decrease as the number of Cl/sup -/ ions in the coordination sphere increases. A geometry close to planar for the CuCl/sub 4//sup 3 -/ fragment in a complex containing four Cl/sup -/ ions.« less

Crystal structures of palladium(II) ternary complexes of 5-x-2-aminobenzoic acid with 1,10-phenanthroline and their interaction with calf thymus DNA (where X=Cl, Br and I).

PubMed

Wang, Yue; Okabe, Nobuo; Odoko, Mamiko

2005-10-01

The crystal structures of a series of three palladium(II) ternary complexes of 5-halogeno-2-aminobenzoic acid (5-X-AB, where X=Cl, Br and I) with 1,10-phenanthroline [Pd(5-Cl-AB)(phen)] (1), [Pd(5-Br-AB)(phen)] (2) and [Pd(5-I-AB)(phen)] (3) have been determined, and their coordination geometries and the crystal architecture characterized. All of the complexes are an isostructure in which each Pd(II) atom has basically similar square planar coordination geometry. The substitute halogen group at 5-position of AB plays an important role in producing the coordination bonds of the carboxylate and amino groups in which the carboxylate O atom and the amino N atom act as the negative monodentate ligand atoms. The coordination bond distances of O-Pd increase in the order 1<2<3, while those of N-Pd decrease in the same order. The binding of the complexes to the calf thymus DNA has also been studied by the fluorescence method. Each of the complexes shows high binding propensity to DNA which can be reflected as the relative order 1<2<3.

Finite difference solutions of heat conduction problems in multi-layered bodies with complex geometries

NASA Technical Reports Server (NTRS)

Masiulaniec, K. C.; Keith, T. G., Jr.; Dewitt, K. J.

1984-01-01

A numerical procedure is presented for analyzing a wide variety of heat conduction problems in multilayered bodies having complex geometry. The method is based on a finite difference solution of the heat conduction equation using a body fitted coordinate system transformation. Solution techniques are described for steady and transient problems with and without internal energy generation. Results are found to compare favorably with several well known solutions.

Generalized spherical and simplicial coordinates

NASA Astrophysics Data System (ADS)

Richter, Wolf-Dieter

2007-12-01

Elementary trigonometric quantities are defined in l2,p analogously to that in l2,2, the sine and cosine functions are generalized for each p>0 as functions sinp and cosp such that they satisfy the basic equation cosp([phi])p+sinp([phi])p=1. The p-generalized radius coordinate of a point [xi][set membership, variant]Rn is defined for each p>0 as . On combining these quantities, ln,p-spherical coordinates are defined. It is shown that these coordinates are nearly related to ln,p-simplicial coordinates. The Jacobians of these generalized coordinate transformations are derived. Applications and interpretations from analysis deal especially with the definition of a generalized surface content on ln,p-spheres which is nearly related to a modified co-area formula and an extension of Cavalieri's and Torricelli's indivisibeln method, and with differential equations. Applications from probability theory deal especially with a geometric interpretation of the uniform probability distribution on the ln,p-sphere and with the derivation of certain generalized statistical distributions.

X-ray crystal structure and theoretical study of a new dinuclear Cu(II) complex with two different geometry centers bridged with an oxo group

NASA Astrophysics Data System (ADS)

Golbedaghi, Reza; Azimi, Saeid; Molaei, Atefeh; Hatami, Masoud; Notash, Behrouz

2017-10-01

A new Schiff base ligand HL, 1,3-bis(2-((Z)-(2-aminoethylimino)methyl)phenoxy)ethylene di amine, has been synthesized from the reaction of a new aldehyde and ethylenediamine. After preparation the Schiff base, a new dinuclear Cu(II) complex with two different geometry for each metal ion was synthesized. Single crystal X-ray structure analysis of the complex Cu(II) showed that the complex is binuclear and all nitrogen and oxygen atoms of ligand (N4O3) are coordinated to two Cu(II) center ions. The crystal structure studying shows, a perchlorate ion has been coordinated to the two Cu(II) metal centers as bridged and another perchlorate coordinated to the one of Cu(II) ion as terminal. However, two interesting structures square pyramidal and distorted octahedral Cu(II) ions are bridged asymmetrically by a perchlorate ion and oxygen of hydroxyl group of Schiff base ligand. In addition, we had a theoretical study to have a comparison of experimental and theoretical results we determined the HOMO and LUMO orbitals.

Spectral geometry of {kappa}-Minkowski space

DOE Office of Scientific and Technical Information (OSTI.GOV)

D'Andrea, Francesco

After recalling Snyder's idea [Phys. Rev. 71, 38 (1947)] of using vector fields over a smooth manifold as 'coordinates on a noncommutative space', we discuss a two-dimensional toy-model whose 'dual' noncommutative coordinates form a Lie algebra: this is the well-known {kappa}-Minkowski space [Phys. Lett. B 334, 348 (1994)]. We show how to improve Snyder's idea using the tools of quantum groups and noncommutative geometry. We find a natural representation of the coordinate algebra of {kappa}-Minkowski as linear operators on an Hilbert space (a major problem in the construction of a physical theory), study its 'spectral properties', and discuss how tomore » obtain a Dirac operator for this space. We describe two Dirac operators. The first is associated with a spectral triple. We prove that the cyclic integral of Dimitrijevic et al. [Eur. Phys. J. C 31, 129 (2003)] can be obtained as Dixmier trace associated to this triple. The second Dirac operator is equivariant for the action of the quantum Euclidean group, but it has unbounded commutators with the algebra.« less

A method for performance comparison of polycentric knees and its application to the design of a knee for developing countries.

PubMed

Anand, T S; Sujatha, S

2017-08-01

Polycentric knees for transfemoral prostheses have a variety of geometries, but a survey of literature shows that there are few ways of comparing their performance. Our objective was to present a method for performance comparison of polycentric knee geometries and design a new geometry. In this work, we define parameters to compare various commercially available prosthetic knees in terms of their stability, toe clearance, maximum flexion, and so on and optimize the parameters to obtain a new knee design. We use the defined parameters and optimization to design a new knee geometry that provides the greater stability and toe clearance necessary to navigate uneven terrain which is typically encountered in developing countries. Several commercial knees were compared based on the defined parameters to determine their suitability for uneven terrain. A new knee was designed based on optimization of these parameters. Preliminary user testing indicates that the new knee is very stable and easy to use. The methodology can be used for better knee selection and design of more customized knee geometries. Clinical relevance The method provides a tool to aid in the selection and design of polycentric knees for transfemoral prostheses.

50 CFR 660.393 - Latitude/longitude coordinates defining the 100 fm (183 m) through 150 fm (274 m) depth contours.

Code of Federal Regulations, 2010 CFR

2010-10-01

... the 100 fm (183 m) through 150 fm (274 m) depth contours. 660.393 Section 660.393 Wildlife and... Latitude/longitude coordinates defining the 100 fm (183 m) through 150 fm (274 m) depth contours... section provides coordinates for the 100 fm (183 m) through 150 fm (274 m) depth contours. (a) The 100-fm...

50 CFR 660.394 - Latitude/longitude coordinates defining the 180 fm (329 m) through 250 fm (457 m) depth contours.

Code of Federal Regulations, 2010 CFR

2010-10-01

... the 180 fm (329 m) through 250 fm (457 m) depth contours. 660.394 Section 660.394 Wildlife and... Latitude/longitude coordinates defining the 180 fm (329 m) through 250 fm (457 m) depth contours... section provides coordinates for the 180 fm (329 m) through 250 fm (457 m) depth contours. (a) The 180-fm...

Coordination geometry of lead carboxylates - spectroscopic and crystallographic evidence.

PubMed

Catalano, Jaclyn; Murphy, Anna; Yao, Yao; Yap, Glenn P A; Zumbulyadis, Nicholas; Centeno, Silvia A; Dybowski, Cecil

2015-02-07

Despite their versatility, only a few single-crystal X-ray structures of lead carboxylates exist, due to difficulties with solubility. In particular, the structures of long-chain metal carboxylates have not been reported. The lone electron pair in Pb(ii) can be stereochemically active or inactive, leading to two types of coordination geometries commonly referred to as hemidirected and holodirected structures, respectively. We report (13)C and (207)Pb solid-state NMR and infrared spectra for a series of lead carboxylates, ranging from lead hexanoate (C6) to lead hexadecanoate (C18). The lead carboxylates based on consistent NMR parameters can be divided in two groups, shorter-chain (C6, C7, and C8) and longer-chain (C9, C10, C11, C12, C14, C16, and C18) carboxylates. This dichotomy suggests two modes of packing in these solids, one for the short-chain lead carboxylates and one for long-chain lead carboxylates. The consistency of the (13)C and (207)Pb NMR parameters, as well as the IR data, in each group suggests that each motif represents a structure characteristic of each subgroup. We also report the single-crystal X-ray diffraction structure of lead nonanoate (C9), the first single-crystal structure to have been reported for the longer-chain subgroup. Taken together the evidence suggests that the coordination geometry of C6-C8 lead carboxylates is hemidirected, and that of C9-C14, C16 and C18 lead carboxylates is holodirected.

Near-unity thermally activated delayed fluorescence efficiency in three- and four-coordinate Au(i) complexes with diphosphine ligands.

PubMed

Osawa, Masahisa; Aino, Masa-Aki; Nagakura, Takaki; Hoshino, Mikio; Tanaka, Yuya; Akita, Munetaka

2018-05-14

The synthesis and photoluminescence properties of three-coordinate Au(i) complexes with rigid diphosphine ligands LMe {1,2-bis[bis(2-methylphenyl)phosphino]benzene}, LEt {1,2-bis[bis(2-ethylphenyl)phosphino]benzene}, and LiPr {1,2-bis[bis(2-isopropylphenyl)phosphino]benzene} are investigated. The LMe and LEt ligands afford two types of complexes: dinuclear complexes [μ-LMe(AuCl)2] (1d) and [μ-LEt(AuCl)2] (2d) with an Au(i)-Au(i) bond and mononuclear three-coordinate Au(i) complexes LMeAuCl (1) and LEtAuCl (2). On the other hand, the bulkiest ligand, LiPr, affords three-coordinate Au(i) complexes, LiPrAuCl (3) and LiPrAuI (4), but no dinuclear complexes. X-ray analysis suggests that both 3 and 4 possess a highly distorted trigonal planar geometry. Moreover, luminescence data reveal that at room temperature, 3 and 4 exhibit yellow-green thermally activated delayed fluorescence in the crystalline state with maximum emission wavelengths at 558 and 549 nm, respectively. The emission yields are close to unity. Quantum chemical calculations suggest that the emission of 4 originates from the (σ + X) → π* excited state that possesses strong intraligand charge-transfer character. The luminescent properties of four-coordinate Au(i) complex (5) possessing a tetrahedral geometry are discussed on the basis of the emission spectra and decay times measured in a temperature range of 309-77 K.

Towards nonaxisymmetry; initial results using the Flux Coordinate Independent method in BOUT++

NASA Astrophysics Data System (ADS)

Shanahan, B. W.; Hill, P.; Dudson, B. D.

2016-11-01

Fluid simulation of stellarator edge transport is difficult due to the complexities of mesh generation; the stochastic edge and strong nonaxisymmetry inhibit the use of field aligned coordinate systems. The recent implementation of the Flux Coordinate Independent method for calculating parallel derivatives in BOUT++ has allowed for more complex geometries. Here we present initial results of nonaxisymmetric diffusion modelling as a step towards stellarator turbulence modelling. We then present initial (non-turbulent) transport modelling using the FCI method and compare the results with analytical calculations. The prospects for future stellarator transport and turbulence modelling are discussed.

Low coordinated mononuclear erbium(iii) single-molecule magnets with C3v symmetry: a method for altering single-molecule magnet properties by incorporating hard and soft donors.

PubMed

Zhang, Haitao; Nakanishi, Ryo; Katoh, Keiichi; Breedlove, Brian K; Kitagawa, Yasutaka; Yamashita, Masahiro

2018-01-02

Structures and magnetic characteristics of two three-coordinate erbium(iii) compounds with C 3v geometry, tris(2,6-di-tert-butyl-p-cresolate)erbium, Er(dbpc) 3 (1) and tris(bis(trimethylsilyl)methyl)erbium, Er(btmsm) 3 (2), were determined. Both underwent temperature-dependent slow magnetic relaxation processes in the absence of an external magnetic field. As a result of the differences in the coordination environment, they exhibit different energy barriers and quantum tunneling of magnetization (QTM) constants.

How to determine spiral bevel gear tooth geometry for finite element analysis

NASA Technical Reports Server (NTRS)

Handschuh, Robert F.; Litvin, Faydor L.

1991-01-01

An analytical method was developed to determine gear tooth surface coordinates of face milled spiral bevel gears. The method combines the basic gear design parameters with the kinematical aspects for spiral bevel gear manufacturing. A computer program was developed to calculate the surface coordinates. From this data a 3-D model for finite element analysis can be determined. Development of the modeling method and an example case are presented.

A collection of edge-based elements

NASA Technical Reports Server (NTRS)

Kempel, Leo C.; Volakis, John L.

1992-01-01

Edge-based elements have proved useful in solving electromagnetic problems since they are nondivergent. Previous authors have presented several two and three dimensional elements. Herein, we present four types of elements which are suitable for modeling several types of three dimensional geometries. Distorted brick and triangular prism elements are given in cartesian coordinates as well as the specialized cylindrical shell and pie-shaped prism elements which are suitable for problems best described in polar cylindrical coordinates.

Buried chloride stereochemistry in the Protein Data Bank

PubMed Central

2014-01-01

Background Despite the chloride anion is involved in fundamental biological processes, its interactions with proteins are little known. In particular, we lack a systematic survey of its coordination spheres. Results The analysis of a non-redundant set (pairwise sequence identity?

Buried chloride stereochemistry in the Protein Data Bank.

PubMed

Carugo, Oliviero

2014-09-23

Despite the chloride anion is involved in fundamental biological processes, its interactions with proteins are little known. In particular, we lack a systematic survey of its coordination spheres. The analysis of a non-redundant set (pairwise sequence identity < 30%) of 1739 high resolution (<2 Å) crystal structures that contain at least one chloride anion shows that the first coordination spheres of the chlorides are essentially constituted by hydrogen bond donors. Amongst the side-chains positively charged, arginine interacts with chlorides much more frequently than lysine. Although the most common coordination number is 4, the coordination stereochemistry is closer to the expected geometry when the coordination number is 5, suggesting that this is the coordination number towards which the chlorides tend when they interact with proteins. The results of these analyses are useful in interpreting, describing, and validating new protein crystal structures that contain chloride anions.

50 CFR 660.73 - Latitude/longitude coordinates defining the 100 fm (183 m) through 150 fm (274 m) depth contours.

Code of Federal Regulations, 2011 CFR

2011-10-01

... the 100 fm (183 m) through 150 fm (274 m) depth contours. 660.73 Section 660.73 Wildlife and Fisheries.../longitude coordinates defining the 100 fm (183 m) through 150 fm (274 m) depth contours. Boundaries for RCAs... provides coordinates for the 100 fm (183 m) through 150 fm (274 m) depth contours. (a) The 100-fm (183-m...

50 CFR 660.74 - Latitude/longitude coordinates defining the 180 fm (329 m) through 250 fm (457 m) depth contours.

Code of Federal Regulations, 2011 CFR

2011-10-01

... the 180 fm (329 m) through 250 fm (457 m) depth contours. 660.74 Section 660.74 Wildlife and Fisheries.../longitude coordinates defining the 180 fm (329 m) through 250 fm (457 m) depth contours. Boundaries for RCAs... provides coordinates for the 180 fm (329 m) through 250 fm (457 m) depth contours. (a) The 180-fm (329-m...

Computation techniques for the volume of a tetrahedron

NASA Astrophysics Data System (ADS)

Srinivasan, V. K.

2010-10-01

The purpose of this article is to discuss specific techniques for the computation of the volume of a tetrahedron. A few of them are taught in the undergraduate multivariable calculus courses. Few of them are found in text books on coordinate geometry and synthetic solid geometry. This article gathers many of these techniques so as to constitute a minor survey of a teaching-oriented article, useful to both students and teachers according to their needs in the classrooms.

Lorentz symmetric n-particle systems without ``multiple times''

NASA Astrophysics Data System (ADS)

Smith, Felix

2013-05-01

The need for multiple times in relativistic n-particle dynamics is a consequence of Minkowski's postulated symmetry between space and time coordinates in a space-time s = [x1 , . . ,x4 ] = [ x , y , z , ict ] , Eq. (1). Poincaré doubted the need for this space-time symmetry, believing Lorentz covariance could also prevail in some geometries with a three-dimensional position space and a quite different time coordinate. The Hubble expansion observed later justifies a specific geometry of this kind, a negatively curved position 3-space expanding with time at the Hubble rate lH (t) =lH , 0 + cΔt (F. T. Smith, Ann. Fond. L. de Broglie, 30, 179 (2005) and 35, 395 (2010)). Its position 4-vector is not s but q = [x1 , . . ,x4 ] = [ x , y , z , ilH (t) ] , and shows no 4-space symmetry. What is observed is always a difference 4-vector Δq = [ Δx , Δy , Δz , icΔt ] , and this displays the structure of Eq. (1) perfectly. Thus we find the standard 4-vector of special relativity in a geometry that does not require a Minkowski space-time at all, but a quite different geometry with a expanding 3-space symmetry and an independent time. The same Lorentz symmetry with but a single time extends to 2 and n-body systems.

Three VO2+ complexes of the pyridoxal-derived Schiff bases: Synthesis, experimental and theoretical characterizations, and catalytic activity in a cyclocondensation reaction

NASA Astrophysics Data System (ADS)

Jafari-Moghaddam, Faezeh; Beyramabadi, S. Ali; Khashi, Maryam; Morsali, Ali

2018-02-01

Three oxovanadium(IV) complexes of the pyridoxal Schiff bases have been newly synthesized and characterized. The used Schiff bases were N,N‧-dipyridoxyl(ethylenediamine), N,N‧-dipyridoxyl(1,3-propanediamine) and N,N‧-dipyridoxyl(1,2-benzenediamine). Also, the optimized geometry, assignment of the IR bands and the Natural Bond Orbital (NBO) analysis of the complexes have been computed using the density functional theory (DFT) methods. Dianionic form of the Schiff bases (L2-) acts as a tetradentate N2O2 ligand. The coordinating atoms of the Schiff base are the phenolate oxygens and imine nitrogens, which occupy four base positions of the square-pyramidal geometry of the complexes. The oxo ligand occupies the apical position of the [VO(L)] complexes. In the optimized geometry of the complexes, the coordinated Schiff bases have more planar structure than their free form. Due to the high-energy gaps, all of the complexes are predicted to be stable. Good agreement between the experimental values and the DFT-computed results supports suitability of the optimized geometries for the complexes. The investigated complexes show high catalytic activities in synthesis of the tetrahydrobenzo[b]pyrans through a three-component cyclocondensation reaction of dimedone, malononitrile and some aromatic aldehydes. The complexes catalyzed the reaction in solvent free conditions and the catalysts were found to be reusable.

Geometrical approach to neural net control of movements and posture

NASA Technical Reports Server (NTRS)

Pellionisz, A. J.; Ramos, C. F.

1993-01-01

In one approach to modeling brain function, sensorimotor integration is described as geometrical mapping among coordinates of non-orthogonal frames that are intrinsic to the system; in such a case sensors represent (covariant) afferents and motor effectors represent (contravariant) motor efferents. The neuronal networks that perform such a function are viewed as general tensor transformations among different expressions and metric tensors determining the geometry of neural functional spaces. Although the non-orthogonality of a coordinate system does not impose a specific geometry on the space, this "Tensor Network Theory of brain function" allows for the possibility that the geometry is non-Euclidean. It is suggested that investigation of the non-Euclidean nature of the geometry is the key to understanding brain function and to interpreting neuronal network function. This paper outlines three contemporary applications of such a theoretical modeling approach. The first is the analysis and interpretation of multi-electrode recordings. The internal geometries of neural networks controlling external behavior of the skeletomuscle system is experimentally determinable using such multi-unit recordings. The second application of this geometrical approach to brain theory is modeling the control of posture and movement. A preliminary simulation study has been conducted with the aim of understanding the control of balance in a standing human. The model appears to unify postural control strategies that have previously been considered to be independent of each other. Third, this paper emphasizes the importance of the geometrical approach for the design and fabrication of neurocomputers that could be used in functional neuromuscular stimulation (FNS) for replacing lost motor control.

Binocular Perception of 2D Lateral Motion and Guidance of Coordinated Motor Behavior.

PubMed

Fath, Aaron J; Snapp-Childs, Winona; Kountouriotis, Georgios K; Bingham, Geoffrey P

2016-04-01

Zannoli, Cass, Alais, and Mamassian (2012) found greater audiovisual lag between a tone and disparity-defined stimuli moving laterally (90-170 ms) than for disparity-defined stimuli moving in depth or luminance-defined stimuli moving laterally or in depth (50-60 ms). We tested if this increased lag presents an impediment to visually guided coordination with laterally moving objects. Participants used a joystick to move a virtual object in several constant relative phases with a laterally oscillating stimulus. Both the participant-controlled object and the target object were presented using a disparity-defined display that yielded information through changes in disparity over time (CDOT) or using a luminance-defined display that additionally provided information through monocular motion and interocular velocity differences (IOVD). Performance was comparable for both disparity-defined and luminance-defined displays in all relative phases. This suggests that, despite lag, perception of lateral motion through CDOT is generally sufficient to guide coordinated motor behavior.

An interactive user-friendly approach to surface-fitting three-dimensional geometries

NASA Technical Reports Server (NTRS)

Cheatwood, F. Mcneil; Dejarnette, Fred R.

1988-01-01

A surface-fitting technique has been developed which addresses two problems with existing geometry packages: computer storage requirements and the time required of the user for the initial setup of the geometry model. Coordinates of cross sections are fit using segments of general conic sections. The next step is to blend the cross-sectional curve-fits in the longitudinal direction using general conics to fit specific meridional half-planes. Provisions are made to allow the fitting of fuselages and wings so that entire wing-body combinations may be modeled. This report includes the development of the technique along with a User's Guide for the various menus within the program. Results for the modeling of the Space Shuttle and a proposed Aeroassist Flight Experiment geometry are presented.

Different binding modes of Cu and Pb vs. Cd, Ni, and Zn with the trihydroxamate siderophore desferrioxamine B at seawater ionic strength

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schijf, Johan; Christenson, Emily A.; Potter, Kailee J.

2015-07-01

The solution speciation in seawater of divalent trace metals (Cd, Cu, Ni, Pb, Zn) is dominated by strong, ostensibly metal-specific organic ligands that may play important roles in microbial metal acquisition and/or detoxification processes. We compare the effective stabilities of these metal-organic complexes to the stabilities of their complexes with a model siderophore, desferrioxamine B (DFOB). While metal-DFOB complexation has been studied in various dilute but often moderately coordinating media, for the purpose of this investigation we measured the stability constants in a non-coordinating background electrolyte at seawater ionic strength (0.7 M NaClO4). Potentiometric titrations of single metals (M) weremore » performed in the presence of ligand (L) at different M:L molar ratios, whereupon the stability constants of multiple complexes were simultaneously determined by non-linear regression of the titration curves with FITEQL, using the optimal binding mode for each metal. Cadmium, Ni, and Zn, like trivalent Fe, sequentially form a bi-, tetra-, and hexadentate complex with DFOB as pH increases, consistent with their coordination number of 6 and regular octahedral geometry. Copper has a Jahn-Teller-distorted square-bipyramidal geometry whereas the geometry of Pb is cryptic, involving a range of bond lengths. Supported by a thermodynamic argument, our data suggest that this impedes binding of the third hydroxamate group and that the hexadentate Cu-DFOB and Pb-DFOB complex identified in earlier reports may instead be a deprotonated tetradentate complex. Absence of the hexadentate complex promotes the formation of a dinuclear (bidentate-tetradentate) complex, M2HL2+, albeit not for Pb in 0.7 M NaCl, evidently due to extensive complexation with chloride. Stabilities of the hexadentate Ni-DFOB, Zn-DFOB, and the tetradentate Pb-DFOB complex are nearly equal, yet about 2 orders of magnitude higher and 4 orders of magnitude lower than those of the hexadentate Cd-DFOB and tetradentate Cu-DFOB complex, respectively. Linear free-energy relations defined by the rare earth elements are able to predict stabilities of the Cd, Zn, and one of the Pb complexes, but underestimate those of the Ni and Cu complexes. The comparison with metal-specific organic ligands detected in seawater yields fair agreement for three of the five metals, implying that they could be siderophore-like. The Cd- and Ni-specific ligands are much stronger and may contain quite different functional groups. Calculations with MINEQL incorporating our new stability constants indicate that very high DFOB concentrations would be required to match the extent of metal-organic complexation observed in seawater, however DFOB may well represent a much broader class of structurally related ligands.« less

Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulation.

PubMed

Echenique, Pablo; Alonso, J L

2006-07-30

A set of rules is defined to systematically number the groups and the atoms of polypeptides in a modular manner. Supported by this numeration, a set of internal coordinates is defined. These coordinates (termed Systematic, Approximately Separable, and Modular Internal Coordinates--SASMIC) are straightforwardly written in Z-matrix form and may be directly implemented in typical Quantum Chemistry packages. A number of Perl scripts that automatically generate the Z-matrix files are provided as supplementary material. The main difference with most Z-matrix-like coordinates normally used in the literature is that normal dihedral angles ("principal dihedrals" in this work) are only used to fix the orientation of whole groups and a different type of dihedrals, termed "phase dihedrals," are used to describe the covalent structure inside the groups. This physical approach allows to approximately separate soft and hard movements of the molecule using only topological information and to directly implement constraints. As an application, we use the coordinates defined and ab initio quantum mechanical calculations to assess the commonly assumed approximation of the free energy, obtained from "integrating out" the side chain degree of freedom chi, by the Potential Energy Surface (PES) in the protected dipeptide HCO-L-Ala-NH2. We also present a subbox of the Hessian matrix in two different sets of coordinates to illustrate the approximate separation of soft and hard movements when the coordinates defined in this work are used. (PACS: 87.14.Ee, 87.15.-v, 87.15.Aa, 87.15.Cc) 2006 Wiley Periodicals, Inc.

Di-μ-acetato-bis­[(acetato-κ2 O,O′)bis­(iso­nicotinamide-κN)copper(II)

PubMed Central

Perec, Mireille; Baggio, Ricardo

2010-01-01

The title centrosymmetric bimetallic complex, [Cu2(C2H3O2)4(C6H6N2O)4], is composed of two copper(II) cations, four acetate anions and four isonicotinamide (INA) ligands. The asymmetric unit contains one copper cation to which two acetate units bind asymmetrically; one of the Cu—O distances is rather long [2.740 (2) Å], almost at the limit of coordination. These Cu—O bonds define an equatorial plane to which the Cu—N bonds to the INA ligands are almost perpendicular, the Cu—N vectors subtending angles of 2.4 (1) and 2.3 (1)° to the normal to the plane. The metal coordination geometry can be described as a slightly distorted trigonal bipyramid if the extremely weak Cu—O bond is disregarded, or as a highly distorted square bipyramid if it is not. The double acetate bridge between the copper ions is not coplanar with the CuO4 equatorial planes, the dihedral angle between the (O—C—O)2 and O—Cu—O groups being 34.3 (1)°, resulting in a sofa-like conformation for the 8-member bridging loop. In the crystal, N—H⋯O hydrogen bonds occur, some of which generate a head-to tail-linkage between INA units, giving raise to chains along [101]; the remaining ones make inter-chain contacts, defining a three-dimensional network. There are in addition a number of C—H⋯O bonds involving aromatic H atoms. Probably due to steric hindrance, the aromatic rings are not involved in significant π⋯π inter­actions. PMID:21580223

Rational Design, Synthesis and Evaluation of First Generation Inhibitors of the Giardia lamblia Fructose-1,6-biphosphate Aldolase

PubMed Central

Li, Zhimin; Liu, Zhengang; Cho, Dae Won; Zou, Jiwen; Gong, Maozhen; Breece, Robert M.; Galkin, Andrey; Li, Ling; Zhao, Hong; Maestas, Gabriel D.; Tierney, David L.; Herzberg, Osnat; Dunaway-Mariano, Debra; Mariano, Patrick S.

2011-01-01

Inhibitors of the Giardia lamblia fructose 1,6-bisphosphate aldolase (GlFBPA), which transforms fructose 1,6-bisphosphate (FBP) to dihydroxyacetone phosphate and glyceraldehyde 3-phosphate, were designed based on 3-hydroxy-2-pyridone and 1,2-dihydroxypyridine scaffolds that position two negatively charged tetrahedral groups for interaction with substrate phosphate binding residues, a hydrogen bond donor to the catalytic Asp83, and a Zn2+ binding group. The inhibition activities for the GlFBPA catalyzed reaction of FBP of the prepared alkyl phosphonate/phosphate substituted 3-hydroxy-2-pyridinones and a dihydroxypyridine were determined. The 3-hydroxy-2-pyridone inhibitor 8 was found to bind to GlFBPA with an affinity (Ki = 14 μM) that is comparable to that of FBP (Km = 2 μM) or its inert analog TBP (Ki = 1 μM). The X-ray structure of the GlFBPA-inhibitor 8 complex (2.3 Å) shows that 8 binds to the active site in the manner predicted by in silico docking with the exception of coordination with Zn2+. The observed distances and orientation of the pyridone ring O=C-C-OH relative to Zn2+ are not consistent with a strong interaction. To determine if Zn2+coordination occurs in the GlFBPA-inhibitor 8 complex in solution, EXAFS spectra were measured. A four coordinate geometry comprised of the three enzyme histidine ligands and an oxygen atom from the pyridone ring O=C-C-OH was indicated. Analysis of the Zn2+ coordination geometries in recently reported structures of class II FBPAs suggests that strong Zn2+ coordination is reserved for the enediolate-like transition state, accounting for minimal contribution of Zn2+ coordination to binding of 8 to GlFBPA. PMID:21333622

Identifying the Unique Properties of α-Bi 2Mo 3O 12 for the Activation of Propene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Licht, Rachel B.; Getsoian, Andrew; Bell, Alexis T.

In order to understand the remarkable activity of α-Bi 2Mo 3O 12 for selective oxidation and ammoxidation of propene, the propene activation ability of four molybdenum-based mixed metal oxides - Bi 2Mo 3O 12, PbMoO 4, Bi 2Pb 5Mo 8O 32, and MoO 3 - was investigated using density functional theory. Propene activation is considered to occur via abstraction of a hydrogen atom from the methyl group of physisorbed propene by lattice oxygen. For each material, the apparent activation energy was estimated by summing the heat of adsorption of propene, the C-H bond dissociation energy, and the hydrogen attachment energymore » (HAE) for hydrogen addition to lattice oxygen; this sum provides a lower bound for the apparent activation energy. It was found that two structural features of oxide surfaces are essential to achieve low activation barriers: under-coordinated surface cation sites enable strong propene adsorption, and suitable 5- or 6-coordinate geometries at molybdenum result in favorable HAEs. The impact of molybdenum coordination on HAE was elucidated by carrying out a molecular orbital analysis using a cluster model of the molybdate unit. This effort revealed that, in 5- and 6-coordinate molybdates, oxygen donor atoms trans to molybdenyl oxo atoms destabilize the molybdate prior to H addition but stabilize the molybdate after H addition, thereby providing an HAE ~15 kcal/mol more favorable than that on 4-coordinate molybdate oxo atoms. Bi 3+ cations in Bi 2Mo 3O 12 thus promote catalytic activity by providing both strong adsorption sites for propene and forcing molybdate into 5-coordinate geometries that lead to particularly favorable values of the HAE. (Graph Presented).« less

Identifying the Unique Properties of α-Bi 2Mo 3O 12 for the Activation of Propene

DOE PAGES

Licht, Rachel B.; Getsoian, Andrew; Bell, Alexis T.

2016-12-30

In order to understand the remarkable activity of α-Bi 2Mo 3O 12 for selective oxidation and ammoxidation of propene, the propene activation ability of four molybdenum-based mixed metal oxides - Bi 2Mo 3O 12, PbMoO 4, Bi 2Pb 5Mo 8O 32, and MoO 3 - was investigated using density functional theory. Propene activation is considered to occur via abstraction of a hydrogen atom from the methyl group of physisorbed propene by lattice oxygen. For each material, the apparent activation energy was estimated by summing the heat of adsorption of propene, the C-H bond dissociation energy, and the hydrogen attachment energymore » (HAE) for hydrogen addition to lattice oxygen; this sum provides a lower bound for the apparent activation energy. It was found that two structural features of oxide surfaces are essential to achieve low activation barriers: under-coordinated surface cation sites enable strong propene adsorption, and suitable 5- or 6-coordinate geometries at molybdenum result in favorable HAEs. The impact of molybdenum coordination on HAE was elucidated by carrying out a molecular orbital analysis using a cluster model of the molybdate unit. This effort revealed that, in 5- and 6-coordinate molybdates, oxygen donor atoms trans to molybdenyl oxo atoms destabilize the molybdate prior to H addition but stabilize the molybdate after H addition, thereby providing an HAE ~15 kcal/mol more favorable than that on 4-coordinate molybdate oxo atoms. Bi 3+ cations in Bi 2Mo 3O 12 thus promote catalytic activity by providing both strong adsorption sites for propene and forcing molybdate into 5-coordinate geometries that lead to particularly favorable values of the HAE. (Graph Presented).« less

Extended Rindler spacetime and a new multiverse structure

NASA Astrophysics Data System (ADS)

Araya, Ignacio J.; Bars, Itzhak

2018-04-01

This is the first of a series of papers in which we use analyticity properties of quantum fields propagating on a spacetime to uncover a new multiverse geometry when the classical geometry has horizons and/or singularities. The nature and origin of the "multiverse" idea presented in this paper, that is shared by the fields in the standard model coupled to gravity, are different from other notions of a multiverse. Via analyticity we are able to establish definite relations among the universes. In this paper we illustrate these properties for the extended Rindler space, while black hole spacetime and the cosmological geometry of mini-superspace (see Appendix B) will appear in later papers. In classical general relativity, extended Rindler space is equivalent to flat Minkowski space; it consists of the union of the four wedges in (u ,v ) light-cone coordinates as in Fig. 1. In quantum mechanics, the wavefunction is an analytic function of (u ,v ) that is sensitive to branch points at the horizons u =0 or v =0 , with branch cuts attached to them. The wave function is uniquely defined by analyticity on an infinite number of sheets in the cut analytic (u ,v ) spacetime. This structure is naturally interpreted as an infinite stack of identical Minkowski geometries, or "universes", connected to each other by analyticity across branch cuts, such that each sheet represents a different Minkowski universe when (u ,v ) are analytically continued to the real axis on any sheet. We show in this paper that, in the absence of interactions, information does not flow from one Rindler sheet to another. By contrast, for an eternal black hole spacetime, which may be viewed as a modification of Rindler that includes gravitational interactions, analyticity shows how information is "lost" due to a flow to other universes, enabled by an additional branch point and cut due to the black hole singularity.

50 CFR 660.391 - Latitude/longitude coordinates defining the 10-fm (18-m) through 40-fm (73-m) depth contours.

Code of Federal Regulations, 2010 CFR

2010-10-01

... the 10-fm (18-m) through 40-fm (73-m) depth contours. 660.391 Section 660.391 Wildlife and Fisheries.../longitude coordinates defining the 10-fm (18-m) through 40-fm (73-m) depth contours. Boundaries for RCAs are... coordinates for the 10-fm (18-m) through 40-fm (73-m) depth contours. (a) The 10-fm (18-m) depth contour...

50 CFR 660.71 - Latitude/longitude coordinates defining the 10-fm (18-m) through 40-fm (73-m) depth contours.

Code of Federal Regulations, 2011 CFR

2011-10-01

... the 10-fm (18-m) through 40-fm (73-m) depth contours. 660.71 Section 660.71 Wildlife and Fisheries.../longitude coordinates defining the 10-fm (18-m) through 40-fm (73-m) depth contours. Boundaries for RCAs are... coordinates for the 10-fm (18-m) through 40-fm (73-m) depth contours. (a) The 10-fm (18-m) depth contour...

50 CFR 660.392 - Latitude/longitude coordinates defining the 50 fm (91 m) through 75 fm (137 m) depth contours.

Code of Federal Regulations, 2010 CFR

2010-10-01

... the 50 fm (91 m) through 75 fm (137 m) depth contours. 660.392 Section 660.392 Wildlife and Fisheries.../longitude coordinates defining the 50 fm (91 m) through 75 fm (137 m) depth contours. Boundaries for RCAs... provides coordinates for the 50 fm (91 m) through 75 fm (137 m) depth contours. (a) The 50-fm (91-m) depth...

50 CFR 660.72 - Latitude/longitude coordinates defining the 50 fm (91 m) through 75 fm (137 m) depth contours.

Code of Federal Regulations, 2011 CFR

2011-10-01

... the 50 fm (91 m) through 75 fm (137 m) depth contours. 660.72 Section 660.72 Wildlife and Fisheries.../longitude coordinates defining the 50 fm (91 m) through 75 fm (137 m) depth contours. Boundaries for RCAs... provides coordinates for the 50 fm (91 m) through 75 fm (137 m) depth contours. (a) The 50-fm (91-m) depth...

Geometry optimization for micro-pressure sensor considering dynamic interference

NASA Astrophysics Data System (ADS)

Yu, Zhongliang; Zhao, Yulong; Li, Lili; Tian, Bian; Li, Cun

2014-09-01

Presented is the geometry optimization for piezoresistive absolute micro-pressure sensor. A figure of merit called the performance factor (PF) is defined as a quantitative index to describe the comprehensive performances of a sensor including sensitivity, resonant frequency, and acceleration interference. Three geometries are proposed through introducing islands and sensitive beams into typical flat diaphragm. The stress distributions of sensitive elements are analyzed by finite element method. Multivariate fittings based on ANSYS simulation results are performed to establish the equations about surface stress, deflection, and resonant frequency. Optimization by MATLAB is carried out to determine the dimensions of the geometries. Convex corner undercutting is evaluated. Each PF of the three geometries with the determined dimensions is calculated and compared. Silicon bulk micromachining is utilized to fabricate the prototypes of the sensors. The outputs of the sensors under both static and dynamic conditions are tested. Experimental results demonstrate the rationality of the defined performance factor and reveal that the geometry with quad islands presents the highest PF of 210.947 Hz1/4. The favorable overall performances enable the sensor more suitable for altimetry.

Earth orientation from lunar laser range-differencing. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Leick, A.

1978-01-01

For the optimal use of high precision lunar laser ranging (LLR), an investigation regarding a clear definition of the underlying coordinate systems, identification of estimable quantities, favorable station geometry and optimal observation schedule is given.

The molecular structure and vibrational spectra of corrolazine metal complexes (CzM) by density functional theory

NASA Astrophysics Data System (ADS)

Wang, Hongming; Yang, Chuanlu; Zhang, Zhihong; Wang, Meishan; Han, Keli

2006-06-01

The ground-state geometries, electronic structures and vibrational frequencies of metal corrolazine complexes, CzM (M = Mn, Co, Ni and Fe) have been studied using B3LYP/6-311g(d) method. The molecular geometries are sensitive to the species of the metal, and the bond length of the M sbnd N is increase with the metal atom radii. The ground-state electronic structures indicate that there are strong interactions between d of the metal fragments and the corrolazine fragments. The calculations also indicate that the CzNi is the stabilest among the four metal corrolazine complexes. Vibrational frequencies of these metal corrolazine complexes were also calculated and were assigned to the local coordinates of the corrolazine ring, which reveals the some common feature of the molecular vibrations of the metal corrolazine complexes as four-coordination metallocorrolazines.

Tris(4,4′-bi-1,3-thia­zole-κ2 N,N′)iron(II) tetra­bromidoferrate(III) bromide

PubMed Central

Abedi, Anita; Amani, Vahid; Safari, Nasser

2011-01-01

In the [Fe(4,4′-bit)3]2+ (4,4′-bit is 4,4′-bi-1,3-thia­zole) cation of the title compound, [Fe(C6H4N2S2)3][FeBr4]Br, the FeII atom (3 symmetry) is six-coordinated in a distorted octa­hedral geometry by six N atoms from three 4,4′-bit ligands. In the [FeBr4]− anion, the FeIII atom (3 symmetry) is four-coordinated in a distorted tetra­hedral geometry. In the crystal, inter­molecular C—H⋯Br hydrogen bonds and Br⋯π inter­actions [Br⋯centroid distances = 3.562 (3) and 3.765 (2) Å] link the cations and anions, stabilizing the structure. PMID:21522247

Coordination Polymer: Synthesis, Spectral Characterization and Thermal Behaviour of Starch-Urea Based Biodegradable Polymer and Its Polymer Metal Complexes

PubMed Central

Malik, Ashraf; Parveen, Shadma; Ahamad, Tansir; Alshehri, Saad M.; Singh, Prabal Kumar; Nishat, Nahid

2010-01-01

A starch-urea-based biodegradable coordination polymer modified by transition metal Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) was prepared by polycondensation of starch and urea. All the synthesized polymeric compounds were characterized by Fourier transform-infrared spectroscopy (FT-IR), 1H-NMR spectroscopy, 13C-NMR spectroscopy, UV-visible spectra, magnetic moment measurements, differential scanning calorimeter (DSC), and thermogravimetric analysis (TGA). The results of electronic spectra and magnetic moment measurements indicate that Mn(II), Co(II), and Ni(II) complexes show octahedral geometry, while Cu(II) and Zn(II) complexes show square planar and tetrahedral geometry, respectively. The thermogravimetric analysis revealed that all the polymeric metal complexes are more thermally stable than the parental ligand. In addition, biodegradable studies of all the polymeric compounds were also carried out through ASTM standards of biodegradable polymers by CO2 evolution method. PMID:20414461

Jahn-Teller distortion in the phosphorescent excited state of three-coordinate Au(I) phosphine complexes.

PubMed

Barakat, Khaldoon A; Cundari, Thomas R; Omary, Mohammad A

2003-11-26

DFT calculations were used to optimize the phosphorescent excited state of three-coordinate [Au(PR3)3]+ complexes. The results indicate that the complexes rearrange from their singlet ground-state trigonal planar geometry to a T-shape in the lowest triplet luminescent excited state. The optimized structure of the exciton contradicts the structure predicted based on the AuP bonding properties of the ground-state HOMO and LUMO. The rearrangement to T-shape is a Jahn-Teller distortion because an electron is taken from the degenerate e' (5dxy, 5dx2-y2) orbital upon photoexcitation of the ground-state D3h complex. The calculated UV absorption and visible emission energies are consistent with the experimental data and explain the large Stokes' shifts while such correlations are not possible in optimized models that constrained the exciton to the ground-state trigonal geometry.

Mass effects and internal space geometry in triatomic reaction dynamics

NASA Astrophysics Data System (ADS)

Yanao, Tomohiro; Koon, Wang S.; Marsden, Jerrold E.

2006-05-01

The effect of the distribution of mass in triatomic reaction dynamics is analyzed using the geometry of the associated internal space. Atomic masses are appropriately incorporated into internal coordinates as well as the associated non-Euclidean internal space metric tensor after a separation of the rotational degrees of freedom. Because of the non-Euclidean nature of the metric in the internal space, terms such as connection coefficients arise in the internal equations of motion, which act as velocity-dependent forces in a coordinate chart. By statistically averaging these terms, an effective force field is deduced, which accounts for the statistical tendency of geodesics in the internal space. This force field is shown to play a crucial role in determining mass-related branching ratios of isomerization and dissociation dynamics of a triatomic molecule. The methodology presented can be useful for qualitatively predicting branching ratios in general triatomic reactions, and may be applied to the study of isotope effects.

Tensors and Differential Geometry Applied to Analytic and Numerical Coordinate Generation

DTIC Science & Technology

1981-01-01

or surfaces. Since the writing of the first memoir on the subject of tensor analysis by Ricci and Levi - Civita [11 in 1901 some very significant...available in the standard texts, such as, Levi - Civita [2], Weatherburn [3), McConnell [41, Eisenhart [51, [6], Tolman [7], Graustein [8], Synge and...Equations (216) have been used in Ref. [29] to compute the coordinates for arbitrary shaped two -dimensional bodies . §7. Miscellaneous Derivations. In this

The First Seven-Coordinated Triiodo Complex of Rhenium(III)

NASA Astrophysics Data System (ADS)

Schoultz, X.; Gerber, T. I. A.; Betz, R.; Hosten, E. C.

2017-12-01

The reaction of cis-[ReO2I(P Ph 3)2] with tert-butyl isocyanide in benzene led to the isolation of the complex [ReI3(CN- t-Bu)3(P Ph 3)] ( 1). The complex is unusual since it contains bulky ligands with large cone angles, i.e. three iodides, three isocyanides with tert-butyl groups and a triphenylphosphine as ligands in a seven-coordinate geometry around the rhenium(III) metal ion.

Conformal Geometry, Hotine’s Conjecture, and Differential Geodesy.

DTIC Science & Technology

1987-07-27

ellipsoid (Stokes Theorem). Rayleigh and Poincare extensively studied tides. Starting around 1900 the close connection between geodesy and mathematics...locally conformal maps on neighborhoods of M ,.’ P -a ,r r’ " % "% J and M’ For example, consider the 2-sphere S and the plane E It 2 2 is well...coordinates where the coordinate surfaces are respectively planes ; planes and cylinders; and planes , spheres, - and cones. we give one less trivial example

Novel Cobalt(II) complexes containing N,N-di(2-picolyl)amine based ligands; Synthesis, characterization and application towards methyl methacrylate polymerisation

NASA Astrophysics Data System (ADS)

Ahn, Seoung Hyun; Choi, Sang-Il; Jung, Maeng Joon; Nayab, Saira; Lee, Hyosun

2016-06-01

The reaction of [CoCl2·6H2O] with N‧-substituted N,N-di(2-picolyl)amine ligands such as 1-cyclohexyl-N,N-bis(pyridin-2-ylmethyl)methanamine (LA), 2-methoxy-N,N-bis(pyridin-2-ylmethyl)ethan-1-amine (LB), and 3-methoxy-N,N-bis(pyridin-2-ylmethyl)propan-1-amine (LC), yielded [LnCoCl2] (Ln = LA, LB and LC), respectively. The Co(II) centre in [LnCoCl2] (Ln = LA, and LC) adopted distorted bipyramidal geometries through coordination of nitrogen atoms of di(2-picolyl)amine moiety to the Co(II) centre along with two chloro ligands. The 6-coordinated [LBCoCl2] showed a distorted octahedral geometry, achieved through coordination of the two pyridyl units, two chloro units, and bidentate coordination of nitrogen and oxygen in the N‧-methoxyethylamine to the Co(II) centre. [LCCoCl2] (6.70 × 104 gPMMA/molCo h) exhibited higher catalytic activity for the polymerisation of methyl methacrylate (MMA) in the presence of modified methylaluminoxane (MMAO) compared to rest of Co(II) complexes. The catalytic activity was considered as a function of steric properties of ligand architecture and increased steric bulk around the metal centre resulted in the decrease catalytic activity. All Co(II) initiators yielded syndiotactic poly(methylmethacrylate) (PMMA).

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

PubMed

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.

Defect in the Joint Spectrum of Hydrogen due to Monodromy.

PubMed

Dullin, Holger R; Waalkens, Holger

2018-01-12

In addition to the well-known case of spherical coordinates, the Schrödinger equation of the hydrogen atom separates in three further coordinate systems. Separating in a particular coordinate system defines a system of three commuting operators. We show that the joint spectrum of the Hamilton operator, the z component of the angular momentum, and an operator involving the z component of the quantum Laplace-Runge-Lenz vector obtained from separation in prolate spheroidal coordinates has quantum monodromy for energies sufficiently close to the ionization threshold. The precise value of the energy above which monodromy is observed depends on the distance of the focus points of the spheroidal coordinates. The presence of monodromy means that one cannot globally assign quantum numbers to the joint spectrum. Whereas the principal quantum number n and the magnetic quantum number m correspond to the Bohr-Sommerfeld quantization of globally defined classical actions a third quantum number cannot be globally defined because the third action is globally multivalued.

The Parallel Axiom

ERIC Educational Resources Information Center

Rogers, Pat

1972-01-01

Criteria for a reasonable axiomatic system are discussed. A discussion of the historical attempts to prove the independence of Euclids parallel postulate introduces non-Euclidean geometries. Poincare's model for a non-Euclidean geometry is defined and analyzed. (LS)

Control and formation mechanism of extended nanochannel geometry in colloidal mesoporous silica particles.

PubMed

Sokolov, I; Kalaparthi, V; Volkov, D O; Palantavida, S; Mordvinova, N E; Lebedev, O I; Owens, J

2017-01-04

A large class of colloidal multi-micron mesoporous silica particles have well-defined cylindrical nanopores, nanochannels which self-assembled in the templated sol-gel process. These particles are of broad interest in photonics, for timed drug release, enzyme stabilization, separation and filtration technologies, catalysis, etc. Although the pore geometry and mechanism of pore formation of such particles has been widely investigated at the nanoscale, their pore geometry and its formation mechanism at a larger (extended) scale is still under debate. The extended geometry of nanochannels is paramount for all aforementioned applications because it defines accessibility of nanochannels, and subsequently, kinetics of interaction of the nanochannel content with the particle surrounding. Here we present both experimental and theoretical investigation of the extended geometry and its formation mechanism in colloidal multi-micron mesoporous silica particles. We demonstrate that disordered (and consequently, well accessible) nanochannels in the initially formed colloidal particles gradually align and form extended self-sealed channels. This knowledge allows to control the percentage of disordered versus self-sealed nanochannels, which defines accessibility of nanochannels in such particles. We further show that the observed aligning the channels is in agreement with theory; it is thermodynamically favored as it decreases the Gibbs free energy of the particles. Besides the practical use of the obtained results, developing a fundamental understanding of the mechanisms of morphogenesis of complex geometry of nanopores will open doors to efficient and controllable synthesis that will, in turn, further fuel the practical utilization of these particles.

Instrument and method for X-ray diffraction, fluorescence, and crystal texture analysis without sample preparation

NASA Technical Reports Server (NTRS)

Gendreau, Keith (Inventor); Martins, Jose Vanderlei (Inventor); Arzoumanian, Zaven (Inventor)

2010-01-01

An X-ray diffraction and X-ray fluorescence instrument for analyzing samples having no sample preparation includes a X-ray source configured to output a collimated X-ray beam comprising a continuum spectrum of X-rays to a predetermined coordinate and a photon-counting X-ray imaging spectrometer disposed to receive X-rays output from an unprepared sample disposed at the predetermined coordinate upon exposure of the unprepared sample to the collimated X-ray beam. The X-ray source and the photon-counting X-ray imaging spectrometer are arranged in a reflection geometry relative to the predetermined coordinate.

Poly[tetra­aqua-μ3-benzene-1,2-di­carboxyl­ato-μ3-bromido-penta-μ2-bromido-octa-μ3-isonicotinato-hepta­copper(I)trilanthanum(III)

PubMed Central

Wang, Guo-Ming; Li, Zeng-Xin; Xue, Shu-Yun; Liu, Hui-Luan

2009-01-01

A new lanthanum(III)–copper(I) heterometallic coordination polymer, [Cu7La3Br6(C6H4NO2)8(C8H4O4)(H2O)4]n, has been prepared by a hydro­thermal method. Of the three La atoms in the asymmetric unit, two are eight-coordinate with bicapped trigonal–prismatic configurations; the third is nine-coordinated and has a tricapped trigonal–prismatic coordination geometry. Of the seven Cu atoms, two are two-coordinate with CuBrN and CuN2 ligand sets, three have trigonal configurations, viz. CuBrN2, CuBr2N and CuBr3, while the remaining two adopt distorted tetra­hedral CuBr3N geometries. In the crystal structure, adjacent La centers are linked by isonicotinate (IN−) and benzene-1,2-dicarboxyl­ate ligands to form a two-dimensional La–carboxyl­ate layer in the ab plane. These layers are further inter­connected with each other by bridging [Cu(IN)2] motifs, leading to an unusual three-dimensional heterometallic Cu–halide–lanthanide–organic framework, with the inorganic [Cu6Br6]n chains located in the resulting channels. Two Cu atoms are disordered over two positions, both with site occupancy factors of 0.80 and 0.20. O—H⋯O hydrogen bonding between water molecules and carboxylate O atoms helps to consolidate the crystal packing. PMID:21583784

Stereochemical and electronic control of M-SO/sub 2/ bonding geometry in d/sup 6/ molybdenum and tungsten SO/sub 2/ complexes: novel n/sup 1/reverse arrown/sup 2/ SO/sub 2/ linkage isomerization in Mo(CO)/sub 2/(PPh/sub 3/)/sub 2/(CNR)(SO/sub 2/) and structures of Mo(CO)/sub 3/(P-i-Pr/sub 3/)/sub 2/(SO/sub 2/) and (Mo(CO)/sub 2/(py)(PPh/sub 3/)(. mu. -SO/sub 2/))/sub 2/

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kubas, G.J.; Jarvinen, G.D.; Ryan, R.R.

1983-04-06

New complexes, mer,trans,M(CO)/sub 3/(PR/sub 3/)/sub 2/(SO/sub 2/) (M = Mo,W; R = Ph,Cy,i-Pr) (I), cis,trans-Mo(CO)/sub 2/-(PPh/sub 3/)/sub 2/(SO/sub 2/)(L) (L = NCMe,py,CNCy,CN-t-Bu and CN(p-tolyl))(II), and (Mo(CO)/sub 2/(py)(PPh/sub 3/)(..mu..-SO/sub 2/))/sub 2/, have been prepared and characterized by infrared spectroscopy, /sup 17/O and /sup 31/P NMR spectroscopy, and X-ray crystallography. Syntheses for fac-Mo(CO)/sub 3/(n/sup 2/-SO/sub 2/)(LL) (LL = dppe,bpy,phen,2 py) have also been developed. Depending upon L, II has been found to coordinate SO/sub 2/ either in the S-bonded (n/sup 1/ planar) or O,S-bonded (n/sup 2/) geometries. Remarkably, for L = CNCy or CN-t-Bu, II has been found to contain, in themore » solid state, an apparent equimixture of both coordination types. Isomerization of fac-M(CO)/sub 3/(dppe)(n/sup 2/-SO/sub 2/) (M=Mo,w; dppe = 1,2-bis(diphenylphosphino)ethane) to an n/sup 1/-planar SO/sub 2/ form, mer-M(CO)/sub 3/(dppe)(SO/sub 2/), has also been found to occur. Thus, control of the SO/sub 2/ coordination geometry has been achieved by varying either the electronic properties of the ancillary ligands or their disposition with respect to the SO/sub 2/. The X-ray crystal structure of mer,trans-Mo(CO)/sub 3/(P-i-Pr/sub 3/)/sub 2/(SO/sub 2/) revealed n/sup 1/-planar SO/sub 2/ binding, the first example of this geometry for group 6 metals. The M-S distance, 2.239 (3) angstrom, is the longest such distance for this geometry recorded to date. Crystal data: Pbca, Z=8, a=24.712(8) angstrom, b=16.033(6) angstrom, c=14.058(5) angstrom, R=0.079 for 2934 reflections with Igreater than or equal to2sigma(I). The structure of (Mo(CO)/sub 2/(py)(PPh/sub 3/)(..mu..-SO/sub 2/))/sub 2/ showed a novel SO/sub 2/ bridging geometry in which all three atoms of SO/sub 2/ are metal coordinated. Crystal data: P1, Z=1, a=14.883(4) angstrom, b=9.264(2) angstrom, c=10.808(2) angstrom, R=0.039 for 3282 reflections with Igreater than or equal to2sigma(I).« less

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

NASA Astrophysics Data System (ADS)

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.

Application of the Fourier pseudospectral time-domain method in orthogonal curvilinear coordinates for near-rigid moderately curved surfaces.

PubMed

Hornikx, Maarten; Dragna, Didier

2015-07-01

The Fourier pseudospectral time-domain method is an efficient wave-based method to model sound propagation in inhomogeneous media. One of the limitations of the method for atmospheric sound propagation purposes is its restriction to a Cartesian grid, confining it to staircase-like geometries. A transform from the physical coordinate system to the curvilinear coordinate system has been applied to solve more arbitrary geometries. For applicability of this method near the boundaries, the acoustic velocity variables are solved for their curvilinear components. The performance of the curvilinear Fourier pseudospectral method is investigated in free field and for outdoor sound propagation over an impedance strip for various types of shapes. Accuracy is shown to be related to the maximum grid stretching ratio and deformation of the boundary shape and computational efficiency is reduced relative to the smallest grid cell in the physical domain. The applicability of the curvilinear Fourier pseudospectral time-domain method is demonstrated by investigating the effect of sound propagation over a hill in a nocturnal boundary layer. With the proposed method, accurate and efficient results for sound propagation over smoothly varying ground surfaces with high impedances can be obtained.

Computational Cardiac Anatomy Using MRI

PubMed Central

Beg, Mirza Faisal; Helm, Patrick A.; McVeigh, Elliot; Miller, Michael I.; Winslow, Raimond L.

2005-01-01

Ventricular geometry and fiber orientation may undergo global or local remodeling in cardiac disease. However, there are as yet no mathematical and computational methods for quantifying variation of geometry and fiber orientation or the nature of their remodeling in disease. Toward this goal, a landmark and image intensity-based large deformation diffeomorphic metric mapping (LDDMM) method to transform heart geometry into common coordinates for quantification of shape and form was developed. Two automated landmark placement methods for modeling tissue deformations expected in different cardiac pathologies are presented. The transformations, computed using the combined use of landmarks and image intensities, yields high-registration accuracy of heart anatomies even in the presence of significant variation of cardiac shape and form. Once heart anatomies have been registered, properties of tissue geometry and cardiac fiber orientation in corresponding regions of different hearts may be quantified. PMID:15508155

Analysis of optimisation method for a two-stroke piston ring using the Finite Element Method and the Simulated Annealing Method

NASA Astrophysics Data System (ADS)

Kaliszewski, M.; Mazuro, P.

2016-09-01

Simulated Annealing Method of optimisation for the sealing piston ring geometry is tested. The aim of optimisation is to develop ring geometry which would exert demanded pressure on a cylinder just while being bended to fit the cylinder. Method of FEM analysis of an arbitrary piston ring geometry is applied in an ANSYS software. The demanded pressure function (basing on formulae presented by A. Iskra) as well as objective function are introduced. Geometry definition constructed by polynomials in radial coordinate system is delivered and discussed. Possible application of Simulated Annealing Method in a piston ring optimisation task is proposed and visualised. Difficulties leading to possible lack of convergence of optimisation are presented. An example of an unsuccessful optimisation performed in APDL is discussed. Possible line of further optimisation improvement is proposed.

Planetary Image Geometry Library

NASA Technical Reports Server (NTRS)

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 Java wrapper around the library allows parts of it to be used from Java code (via a native JNI interface). Future conversions of all or part of the library to Java are contemplated.

Heteroleptic complexes of Zn(II) based on 1-(5-bromo-2-hydroxybenzylidene)-4-phenylthiosemicarbazide: Synthesis, structural characterization, theoretical studies and antibacterial activity

NASA Astrophysics Data System (ADS)

Azarkish, Mohammad; Akbari, Alireza; Sedaghat, Tahereh; Simpson, Jim

2017-04-01

Four new ternary complexes, [ZnL (2,2‧-bipy)] (1), Zn2L2(4,4‧-bipy)] (2), [ZnL(Imd)]·H2O (3) and [ZnL3(MeImd)] (4), have been synthesized from the reaction of Zn(II) acetate with 1-(5-bromo-2-hydroxybenzylidene)-4-phenylthiosemicarbazide (H2L) in the presence of a heterocyclic base, 2,2‧-bipyridine, 4,4‧-bipyridine, imidazole or 2-methylimidazole, as an auxiliary ligand. The complexes have been investigated by elemental analysis and FT-IR, UV-Vis and 1HNMR spectroscopy. These data show that the thiosemicarbazone acts as a tridentate dianionic ligand and coordinates via the thiol group, imine nitrogen, and phenolic oxygen. The coordination sphere was completed by the nitrogen atom(s) of the secondary ligand. The structure of 1 was also confirmed by X-ray crystallography and shown to be a five coordinate complex with coordination geometry between the square-pyramidal and trigonal-bipyramidal. Density functional theory (DFT) calculations including geometry optimization, vibrational frequencies and electronic absorptions have been performed for 1 with the B3LYP functional at the TZP(6-311G*) basis set using the Gaussian 03 or ADF 2009 packages. The optimization calculation showed that the crystallographically determined geometry parameters can be reproduced with that basis set. Experimental IR frequencies and calculated vibration frequencies also support each other. The in vitro antibacterial activities of the ligand and complexes have been evaluated against Gram-positive (B. subtilis and S. aureus) and Gram-negative (P. aeruginosa) bacteria and compared with the standard antibacterial drugs. The results reveal that all of the complexes show much better activity in comparison to the individual thiosemoicarbazone ligand (H2L), against all bacterial strains used, with complex 3 showing the most promising results.

Planar incompressible Navier-Stokes and Euler equations: A geometric formulation

NASA Astrophysics Data System (ADS)

Dimitriou, Ioannis

2017-11-01

In this paper, a novel geometric approach for studying steady, two-dimensional, incompressible flows has been thoroughly developed. The continuity and momentum equations were expressed in the flow's intrinsic coordinate system in order to "accommodate" the geometric parameters characterizing it, namely, the local curvatures of the streamlines and their orthogonal trajectories. As a result, a new description of the governing equations was obtained, in which the concerned variables are the velocity magnitude v and a new quantity which was named geometric vorticity, Γ. The latter is defined by the curl of the global curvature vector KG and can be interpreted as the geometric signature of the known vorticity Ω. This approach leads to a new formulation of the Navier-Stokes and Euler equations, the so-called "velocity-curvature" formulation. In this framework, an expression for the flow velocity as a function of geometric parameters only was developed. This reveals that the physical information of a steady incompressible flow is imprinted in its geometry. It is this insight that makes the aforementioned formulation not only conceptually different to the existing classical descriptions, traditionally employed in both analytical and numerical applications, but also attractive, due to the advantages that it could provide at a theoretical and an experimental level. Finally, the derived results are briefly discussed, while emphasizing the implications that the identified geometry-physics interface might have in the future for planar flow analysis.

True and masked three-coordinate T-shaped platinum(II) intermediates.

PubMed

Ortuño, Manuel A; Conejero, Salvador; Lledós, Agustí

2013-01-01

Although four-coordinate square-planar geometries, with a formally 16-electron counting, are absolutely dominant in isolated Pt(II) complexes, three-coordinate, 14-electron Pt(II) complexes are believed to be key intermediates in a number of platinum-mediated organometallic transformations. Although very few authenticated three-coordinate Pt(II) complexes have been characterized, a much larger number of complexes can be described as operationally three-coordinate in a kinetic sense. In these compounds, which we have called masked T-shaped complexes, the fourth position is occupied by a very weak ligand (agostic bond, solvent molecule or counteranion), which can be easily displaced. This review summarizes the structural features of the true and masked T-shaped Pt(II) complexes reported so far and describes synthetic strategies employed for their formation. Moreover, recent experimental and theoretical reports are analyzed, which suggest the involvement of such intermediates in reaction mechanisms, particularly C-H bond-activation processes.

Coordination geometries of solvated lanthanide(II) ions: Molecular structures of the cationic species [(DIME)[sub 3]Ln][sup 2+] (DIME = diethylene glycol dimethyl ether; Ln[sup 2+] = Sm, Yb), [(DIME)[sub 2]Yb(CH[sub 3]CN)[sub 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, J.P. III; Deng, H.; Boyd, E.P.

1994-04-13

The first lanthanide(II) cationic species with coordination numbers 7,8, and 9 have been structurally characterized. Mercury amalgams of the elemental lanthanides (Ln(Hg) where Ln = Sm, Eu, Yb) cleanly reduce Mn[sub 2](CO)[sub 10] and Co[sub 2](CO)[sub 8] in polydentate ethers to [Mn(CO)[sub 5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sinha, Shashi B.; Shopov, Dimitar Y.; Sharninghausen, Liam S.

We describe facial and meridional isomers of [RhIII(pyalk)3], as well as meridional [RhIV(pyalk)3]+ {pyalk =2-(2-pyridyl)-2-propanoate}, the first coordination complex in an N,O-donor environment to show a clean, reversible RhIII/IV redox couple and to have a stable Rh(IV) form, which we characterize by EPR and UV–visible spectroscopy as well as X-ray crystallography. The unprecedented stability of the Rh(IV) species is ascribed to the exceptional donor strength of the ligands, their oxidation resistance, and the meridional coordination geometry.

Bromidotetra-kis-(2-ethyl-1H-imidazole-κN (3))copper(II) bromide.

PubMed

Godlewska, Sylwia; Kelm, Harald; Krüger, Hans-Jörg; Dołęga, Anna

2012-12-01

The Cu(II) ion in the title mol-ecular salt, [CuBr(C5H8N2)4]Br, is coordinated in a square-pyramidal geometry by four N atoms of imidazole ligands and one bromide anion in the apical position. In the crystal, the ions are linked by N-H⋯Br hydrogen bonds involving both the coordinating and the free bromide species as acceptors. A C-H⋯Br inter-action is also observed. Overall, a three-dimensional network results.

Incorporating Floating Surface Objects into a Fully Dispersive Surface Wave Model

DTIC Science & Technology

2016-04-19

surface objects Sigma -coordinate Navier-Stokes Finite volume Immersed boundary a b s t r a c t The shock-capturing, non-hydrostatic, three...ontaining object or fluid, respectively. A 3D object with geometry escribed in Cartesian coordinates ( x, y, z ) was first projected onto he NHWAVE...17) . Specifically, the mask values re assigned by ASK = 0 if object projection includes u , v point (i, j) and k = k b ∼ k t ASK = 1 otherwise

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Somov, N. V., E-mail: somov@phys.unn.ru; Chausov, F. F., E-mail: xps@ftiudm.ru; Zakirova, R. M., E-mail: ftt@udsu.ru

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.

Poly[diaqua­tris­(μ4-1,3-phenyl­enediacetato)­dineodymium(III)

PubMed Central

Gao, Zhu-Qing; Lv, Dong-Yu; Li, Hong-Ji; Gu, Jin-Zhong

2011-01-01

In the title coordination polymer, [Nd2(C10H8O4)3(H2O)2]n, each of the two NdIII ions is nine-coordinated by eight O atoms from six different 2,2′-(m-phenyl­ene)diacetate (pda) bivalent anions and by one O atom from a water mol­ecule, forming a distorted tricapped trigonal–prismatic coordination geometry. Eight NdIII ions and 12 pda ligands form a large [Nd8(pda)12] ring, and four NdIII ions and six pda ligands form a small [Nd4(pda)6] ring. These rings are further connected by the coordination inter­actions of pda ligands and NdIII, generating a three-dimensional supra­molecular framework. PMID:21522305

Quantum circuit dynamics via path integrals: Is there a classical action for discrete-time paths?

NASA Astrophysics Data System (ADS)

Penney, Mark D.; Enshan Koh, Dax; Spekkens, Robert W.

2017-07-01

It is straightforward to compute the transition amplitudes of a quantum circuit using the sum-over-paths methodology when the gates in the circuit are balanced, where a balanced gate is one for which all non-zero transition amplitudes are of equal magnitude. Here we consider the question of whether, for such circuits, the relative phases of different discrete-time paths through the configuration space can be defined in terms of a classical action, as they are for continuous-time paths. We show how to do so for certain kinds of quantum circuits, namely, Clifford circuits where the elementary systems are continuous-variable systems or discrete systems of odd-prime dimension. These types of circuit are distinguished by having phase-space representations that serve to define their classical counterparts. For discrete systems, the phase-space coordinates are also discrete variables. We show that for each gate in the generating set, one can associate a symplectomorphism on the phase-space and to each of these one can associate a generating function, defined on two copies of the configuration space. For discrete systems, the latter association is achieved using tools from algebraic geometry. Finally, we show that if the action functional for a discrete-time path through a sequence of gates is defined using the sum of the corresponding generating functions, then it yields the correct relative phases for the path-sum expression. These results are likely to be relevant for quantizing physical theories where time is fundamentally discrete, characterizing the classical limit of discrete-time quantum dynamics, and proving complexity results for quantum circuits.

Co(II) Coordination in Prokaryotic Zinc Finger Domains as Revealed by UV-Vis Spectroscopy

PubMed Central

Sivo, Valeria; D'Abrosca, Gianluca; Russo, Luigi; Iacovino, Rosa; Pedone, Paolo Vincenzo; Fattorusso, Roberto

2017-01-01

Co(II) electronic configuration allows its use as a spectroscopic probe in UV-Vis experiments to characterize the metal coordination sphere that is an essential component of the functional structure of zinc-binding proteins and to evaluate the metal ion affinities of these proteins. Here, exploiting the capability of the prokaryotic zinc finger to use different combinations of residues to properly coordinate the structural metal ion, we provide the UV-Vis characterization of Co(II) addition to Ros87 and its mutant Ros87_C27D which bears an unusual CysAspHis2 coordination sphere. Zinc finger sites containing only one cysteine have been infrequently characterized. We show for the CysAspHis2 coordination an intense d-d transition band, blue-shifted with respect to the Cys2His2 sphere. These data complemented by NMR and CD data demonstrate that the tetrahedral geometry of the metal site is retained also in the case of a single-cysteine coordination sphere. PMID:29386985

Co(II) Coordination in Prokaryotic Zinc Finger Domains as Revealed by UV-Vis Spectroscopy.

PubMed

Sivo, Valeria; D'Abrosca, Gianluca; Russo, Luigi; Iacovino, Rosa; Pedone, Paolo Vincenzo; Fattorusso, Roberto; Isernia, Carla; Malgieri, Gaetano

2017-01-01

Co(II) electronic configuration allows its use as a spectroscopic probe in UV-Vis experiments to characterize the metal coordination sphere that is an essential component of the functional structure of zinc-binding proteins and to evaluate the metal ion affinities of these proteins. Here, exploiting the capability of the prokaryotic zinc finger to use different combinations of residues to properly coordinate the structural metal ion, we provide the UV-Vis characterization of Co(II) addition to Ros87 and its mutant Ros87_C27D which bears an unusual CysAspHis 2 coordination sphere. Zinc finger sites containing only one cysteine have been infrequently characterized. We show for the CysAspHis 2 coordination an intense d - d transition band, blue-shifted with respect to the Cys 2 His 2 sphere. These data complemented by NMR and CD data demonstrate that the tetrahedral geometry of the metal site is retained also in the case of a single-cysteine coordination sphere.

Influence of geometry on pressure and velocity distribution in packed-bed methanol steam reforming reactor

NASA Astrophysics Data System (ADS)

Ivanović, Ivana; Sedmak, Aleksandar; Milošević, Miloš; Cvetković, Ivana; Pohar, Andrej; Likozar, Blaž

2017-07-01

The main tasks of this research is to propose several changes in the packed bed micro methanol steam reformer geometry in order to ensure its performance. The reformer is an integral part of the existing indirect internal reforming high temperature PEMFC and most of its geometry is already defined. The space for remodeling is very limited.

Accuracy increase of the coordinate measurement based on the model production of geometrical parts specifications

NASA Astrophysics Data System (ADS)

Zlatkina, O. Yu

2018-04-01

There is a relationship between the service properties of component parts and their geometry; therefore, to predict and control the operational characteristics of parts and machines, it is necessary to measure their geometrical specifications. In modern production, a coordinate measuring machine is the advanced measuring instrument of the products geometrical specifications. The analysis of publications has shown that during the coordinate measurements the problems of choosing locating chart of parts and coordination have not been sufficiently studied. A special role in the coordination of the part is played by the coordinate axes informational content. Informational content is the sum of the degrees of freedom limited by the elementary item of a part. The coordinate planes of a rectangular coordinate system have different informational content (three, two, and one). The coordinate axes have informational content of four, two and zero. The higher the informational content of the coordinate plane or axis, the higher its priority for reading angular and linear coordinates is. The geometrical model production of the coordinate measurements object taking into account the information content of coordinate planes and coordinate axes allows us to clearly reveal the interrelationship of the coordinates of the deviations in location, sizes and deviations of their surfaces shape. The geometrical model helps to select the optimal locating chart of parts for bringing the machine coordinate system to the part coordinate system. The article presents an algorithm the model production of geometrical specifications using the example of the piston rod of a compressor.

Aspects of T-Dually Extended Superspaces

NASA Astrophysics Data System (ADS)

Polacek, Martin

This dissertation is divided into three main parts where we derive various properties of the T-dually extended superspaces. In the first part we reformulate the manifestly T-dual description of the massless sector of the closed bosonic string, directly from the geometry associated with the (left and right) affine Lie algebra of the coset space Poincare/Lorentz. This construction initially doubles not only the (space-time) coordinates for translations but also those for Lorentz transformations (and their "dual"). As a result, the Lorentz connection couples directly to the string (as does the vielbein), rather than being introduced indirectly through covariant derivatives as previously. This not only reproduces the old definition of T-dual torsion, but automatically gives a general, covariant definition of T-dual curvature (but still with some undetermined connections). In the second part we give the manifestly T-dual formulation of the massless sector of the classical 3D Type II superstring in off-shell 3D N = 2 superspace, including the action. It has a simple relation to the known superspace of 4D N = 1 supergravity in 4D M-theory via 5D F-theory. The pre-potential appears as part of the vielbein, without derivatives. In the last and the most involved part we find the pre-potential in the superspace with AdS5 x S5 background. The pre-potential appears as part of the vielbeins, without derivatives. In both subspaces (AdS5 and S 5) we use Poincare coordinates. We pick one bulk coordinate in AdS5 and one bulk coordinate in S 5 to define the space-cone gauge. Such space-cone gauge destroys the bulk Lorentz covariance. However, it still preserves boundary Lorentz covariance (and gives projective superspace) SO ( 3, 1) ⊗ SO (4) and so symmetries of boundary CFT are manifest.

Monte Carlo simulations of liquid tetrahydrofuran including pseudorotationa)

NASA Astrophysics Data System (ADS)

Chandrasekhar, Jayaraman; Jorgensen, William L.

1982-11-01

Monte Carlo statistical mechanics simulations have been carried out for liquid tetrahydrofuran (THF) with and without pseudorotation at 1 atm and 25 °C. The intermolecular potential functions consisted of Lennard-Jones and Coulomb terms in the TIPS format reported previously for ethers. Pseudorotation of the ring was described using the generalized coordinates defined by Cremer and Pople, viz., the puckering amplitude and the phase angle of the ring. The corresponding intramolecular potential function was derived from molecular mechanics (MM2) calculations. Compared to the gas phase, the rings tend to be more flat and the population of the C2 twist geometry is slightly higher in liquid THF. However, pseudorotation has negligible effect on the calculated intermolecular structure and thermodynamic properties. The computed density, heat of vaporization, and heat capacity are in good agreement with experiment. The results are also compared with those from previous simulations of acyclic ethers. The present study provides the foundation for investigations of the solvating ability of THF.

A new approach to barrier-top fission dynamics

NASA Astrophysics Data System (ADS)

Bertsch, G. F.; Mehlhaff, J. M.

2016-06-01

We proposed a calculational framework for describing induced fission that avoids the Bohr-Wheeler assumption of well-defined fission channels. The building blocks of our approach are configurations that form a discrete, orthogonal basis and can be characterized by both energy and shape. The dynamics is to be determined by interaction matrix elements between the states rather than by a Hill-Wheeler construction of a collective coordinate. Within our approach, several simple limits can be seen: diffusion; quantized conductance; and ordinary decay through channels. The specific proposal for the discrete basis is to use the Kπ quantum numbers of the axially symmetric Hartree-Fock approximation to generate the configurations. Fission paths would be determined by hopping from configuration to configuration via the residual interaction. We show as an example the configurations needed to describe a fictitious fission decay 32S → 16 O + 16 O. We also examine the geometry of the path for fission of 236U, measuring distances by the number of jumps needed to go to a new Kπ partition.

How to Build a Bacterial Cell: MreB as the Foreman of E. coli Construction.

PubMed

Shi, Handuo; Bratton, Benjamin P; Gitai, Zemer; Huang, Kerwyn Casey

2018-03-08

Cell shape matters across the kingdoms of life, and cells have the remarkable capacity to define and maintain specific shapes and sizes. But how are the shapes of micron-sized cells determined from the coordinated activities of nanometer-sized proteins? Here, we review general principles that have surfaced through the study of rod-shaped bacterial growth. Imaging approaches have revealed that polymers of the actin homolog MreB play a central role. MreB both senses and changes cell shape, thereby generating a self-organizing feedback system for shape maintenance. At the molecular level, structural and computational studies indicate that MreB filaments exhibit tunable mechanical properties that explain their preference for certain geometries and orientations along the cylindrical cell body. We illustrate the regulatory landscape of rod-shape formation and the connectivity between cell shape, cell growth, and other aspects of cell physiology. These discoveries provide a framework for future investigations into the architecture and construction of microbes. Copyright © 2018 Elsevier Inc. All rights reserved.

trans-Bis(thio­cyanato-κN)tetra­kis­(3,4,5-trimethyl-1H-pyrazole-κN 2)nickel(II)–3,4,5-trimethyl-1H-pyrazole (1/1)

PubMed Central

Hossaini Sadr, Moayad; Engle, James T.; Ziegler, Christopher J.; Soltani, Behzad; Mousavi, Zahra

2011-01-01

In the title compound, [Ni(NCS)2(C6H10N2)4]·C6H10N2, the asymmetric unit comprises a NiII complex and a co-crystallised mol­ecule of 3,4,5-trimethyl-1H-pyrazole (PzMe3). The NiII atom is coordinated by four PzMe3 mol­ecules and two thio­cyanate anions to define a trans N4S2 distorted octa­hedral geometry. A number of intra­molecular N—H⋯N, N—H⋯S and C—H⋯N inter­actions contribute to the stability of the complex. The crystal structure is stabilized by inter­molecular N—H⋯S inter­actions, which link neighbouring mol­ecules into chains along the a axis. PMID:22219831

Similar Tensor Arrays - A Framework for Storage of Tensor Array Data

NASA Astrophysics Data System (ADS)

Brun, Anders; Martin-Fernandez, Marcos; Acar, Burak; Munoz-Moreno, Emma; Cammoun, Leila; Sigfridsson, Andreas; Sosa-Cabrera, Dario; Svensson, Björn; Herberthson, Magnus; Knutsson, Hans

This chapter describes a framework for storage of tensor array data, useful to describe regularly sampled tensor fields. The main component of the framework, called Similar Tensor Array Core (STAC), is the result of a collaboration between research groups within the SIMILAR network of excellence. It aims to capture the essence of regularly sampled tensor fields using a minimal set of attributes and can therefore be used as a “greatest common divisor” and interface between tensor array processing algorithms. This is potentially useful in applied fields like medical image analysis, in particular in Diffusion Tensor MRI, where misinterpretation of tensor array data is a common source of errors. By promoting a strictly geometric perspective on tensor arrays, with a close resemblance to the terminology used in differential geometry, (STAC) removes ambiguities and guides the user to define all necessary information. In contrast to existing tensor array file formats, it is minimalistic and based on an intrinsic and geometric interpretation of the array itself, without references to other coordinate systems.

A method of indirect registration of the coordinates of condylar points with a six-degree-of-freedom jaw tracker.

PubMed

Huang, B Y; Durrant, C J; Johnson, C W L; Murray, G M

2002-06-30

Previous studies have indicated that the location of a condylar point can significantly influence its trajectory. The aim of this investigation was to develop a method of registering the location of radiographically defined condylar points in the coordinate system of a six-degree-of-freedom jaw-tracking device and to determine the accuracy of this method by using a perspex model in one experiment and a dry skull in another. A direct measurement ('the gold standard') of condylar point coordinates in the coordinate system of JAWS3D was done using a three-dimensional (3D) digitizer (MicroScribe-3DX). The indirect measurement used a distributed fiducial marker as the interface between the coordinate system of MicroScribe-3DX (which was used to register the fiducial marker and the JAWS3D coordinate system) and the coordinate system of the CT scans (used to define condyle anatomy and the relation with the fiducial marker). The coordinates of condylar points could then be calculated in the coordinate system of JAWS3D. The results showed that the indirect method could register condylar point coordinates on either side to an accuracy of approximately 0.5 mm.

Characterization and Effects of Fiber Pull-Outs in Hole Quality of Carbon Fiber Reinforced Plastics Composite.

PubMed

Alizadeh Ashrafi, Sina; Miller, Peter W; Wandro, Kevin M; Kim, Dave

2016-10-13

Hole quality plays a crucial role in the production of close-tolerance holes utilized in aircraft assembly. Through drilling experiments of carbon fiber-reinforced plastic composites (CFRP), this study investigates the impact of varying drilling feed and speed conditions on fiber pull-out geometries and resulting hole quality parameters. For this study, hole quality parameters include hole size variance, hole roundness, and surface roughness. Fiber pull-out geometries are quantified by using scanning electron microscope (SEM) images of the mechanically-sectioned CFRP-machined holes, to measure pull-out length and depth. Fiber pull-out geometries and the hole quality parameter results are dependent on the drilling feed and spindle speed condition, which determines the forces and undeformed chip thickness during the process. Fiber pull-out geometries influence surface roughness parameters from a surface profilometer, while their effect on other hole quality parameters obtained from a coordinate measuring machine is minimal.

Role of coordination geometry in dictating the barrier to hydride migration in d6 square-pyramidal iridium and rhodium pincer complexes.

PubMed

Findlater, Michael; Cartwright-Sykes, Alison; White, Peter S; Schauer, Cynthia K; Brookhart, Maurice

2011-08-10

Syntheses of the olefin hydride complexes [(POCOP)M(H)(olefin)][BAr(f)(4)] (6a-M, M = Ir or Rh, olefin = C(2)H(4); 6b-M, M = Ir or Rh, olefin = C(3)H(6); POCOP = 2,6-bis(di-tert-butylphosphinito)benzene; BAr(f) = tetrakis(3,5-trifluoromethylphenyl)borate) are reported. A single-crystal X-ray structure determination of 6b-Ir shows a square-pyramidal coordination geometry for Ir, with the hydride ligand occupying the apical position. Dynamic NMR techniques were used to characterize these complexes. The rates of site exchange between the hydride and the olefinic hydrogens yielded ΔG(++) = 15.6 (6a-Ir), 16.8 (6b-Ir), 12.0 (6a-Rh), and 13.7 (6b-Rh) kcal/mol. The NMR exchange data also established that hydride migration in the propylene complexes yields exclusively the primary alkyl intermediate arising from 1,2-insertion. Unexpectedly, no averaging of the top and bottom faces of the square-pyramidal complexes is observed in the NMR spectra at high temperatures, indicating that the barrier for facial equilibration is >20 kcal/mol for both the Ir and Rh complexes. A DFT computational study was used to characterize the free energy surface for the hydride migration reactions. The classical terminal hydride complexes, [M(POCOP)(olefin)H](+), are calculated to be the global minima for both Rh and Ir, in accord with experimental results. In both the Rh ethylene and propylene complexes, the transition state for hydride migration (TS1) to form the agostic species is higher on the energy surface than the transition state for in-place rotation of the coordinated C-H bond (TS2), while for Ir, TS2 is the high point on the energy surface. Therefore, only for the case of the Rh complexes is the NMR exchange rate a direct measure of the hydride migration barrier. The trends in the experimental barriers as a function of M and olefin are in good agreement with the trends in the calculated exchange barriers. The calculated barriers for the hydride migration reaction in the Rh complexes are ∼2 kcal/mol higher than for the Ir complexes, despite the fact that the energy difference between the olefin hydride ground state and the agostic alkyl structure is ∼4 kcal/mol larger for Ir than for Rh. This feature, together with the high barrier for interchange of the top and bottom faces of the complexes, is proposed to arise from the unique coordination geometry of the agostic complexes and the strong preference for a cis-divacant octahedral geometry in four-coordinate intermediates. © 2011 American Chemical Society

Generalized Kähler geometry and current algebras in classical N=2 superconformal WZW model

NASA Astrophysics Data System (ADS)

Parkhomenko, S. E.

2018-04-01

I examine the Generalized Kähler (GK) geometry of classical N = (2, 2) superconformal WZW model on a compact group and relate the right-moving and left-moving Kac-Moody superalgebra currents to the GK geometry data using biholomorphic gerbe formulation and Hamiltonian formalism. It is shown that the canonical Poisson homogeneous space structure induced by the GK geometry of the group manifold is crucial to provide N = (2, 2) superconformal σ-model with the Kac-Moody superalgebra symmetries. Then, the biholomorphic gerbe geometry is used to prove that Kac-Moody superalgebra currents are globally defined.

Implementation and clinical application of a deformation method for fast simulation of biological tissue formed by fibers and fluid.

PubMed

Sardinha, Ana Gabriella de Oliveira; Oyama, Ceres Nunes de Resende; de Mendonça Maroja, Armando; Costa, Ivan F

2016-01-01

The aim of this paper is to provide a general discussion, algorithm, and actual working programs of the deformation method for fast simulation of biological tissue formed by fibers and fluid. In order to demonstrate the benefit of the clinical applications software, we successfully used our computational program to deform a 3D breast image acquired from patients, using a 3D scanner, in a real hospital environment. The method implements a quasi-static solution for elastic global deformations of objects. Each pair of vertices of the surface is connected and defines an elastic fiber. The set of all the elastic fibers defines a mesh of smaller size than the volumetric meshes, allowing for simulation of complex objects with less computational effort. The behavior similar to the stress tensor is obtained by the volume conservation equation that mixes the 3D coordinates. Step by step, we show the computational implementation of this approach. As an example, a 2D rectangle formed by only 4 vertices is solved and, for this simple geometry, all intermediate results are shown. On the other hand, actual implementations of these ideas in the form of working computer routines are provided for general 3D objects, including a clinical application.

(Tris{2-[(5-chloro-2-oxido­benzyl­idene-κO)amino-κN]eth­yl}amine-κN)­ytterbium(III): crystal structure and Hirshfeld surface analysis

PubMed Central

Lee, See Mun; Lo, Kong Mun; Tan, Sang Loon; Tiekink, Edward R. T.

2016-01-01

The YbIII atom in the title complex, [Yb(C27H24Cl3N4O3)] [systematic name: (2,2′,2′′-{(nitrilo)­tris­[ethane-2,1-di­yl(nitrilo)­methylyl­idene]}tris­(4-chloro­phenolato)ytterbium(III)], is coordinated by a trinegative, hepta­dentate ligand and exists within an N4O3 donor set, which defines a capped octa­hedral geometry whereby the amine N atom caps the triangular face defined by the three imine N atoms. The packing features supra­molecular layers that stack along the a axis, sustained by a combination of aryl-C—H⋯O, imine-C—H⋯O, methyl­ene-C—H⋯π(ar­yl) and end-on C—Cl⋯π(ar­yl) inter­actions. A Hirshfeld surface analysis points to the major contributions of C⋯H/ H⋯C and Cl⋯H/H⋯Cl inter­actions (along with H⋯H) to the overall surface but the Cl⋯H contacts are at distances greater than the sum of their van der Waals radii. PMID:27746926

Geometry-dependent atomic multipole models for the water molecule.

PubMed

Loboda, O; Millot, C

2017-10-28

Models of atomic electric multipoles for the water molecule have been optimized in order to reproduce the electric potential around the molecule computed by ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set. Different models of increasing complexity, from atomic charges up to models containing atomic charges, dipoles, and quadrupoles, have been obtained. The geometry dependence of these atomic multipole models has been investigated by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For several models, the atomic multipole components have been fitted as a function of the geometry by a Taylor series of fourth order in monomer coordinate displacements.

Non-local geometry inside Lifshitz horizon

NASA Astrophysics Data System (ADS)

Hu, Qi; Lee, Sung-Sik

2017-07-01

Based on the quantum renormalization group, we derive the bulk geometry that emerges in the holographic dual of the fermionic U( N ) vector model at a nonzero charge density. The obstruction that prohibits the metallic state from being smoothly deformable to the direct product state under the renormalization group flow gives rise to a horizon at a finite radial coordinate in the bulk. The region outside the horizon is described by the Lifshitz geometry with a higher-spin hair determined by microscopic details of the boundary theory. On the other hand, the interior of the horizon is not described by any Riemannian manifold, as it exhibits an algebraic non-locality. The non-local structure inside the horizon carries the information on the shape of the filled Fermi sea.

Geometry of the q-exponential distribution with dependent competing risks and accelerated life testing

NASA Astrophysics Data System (ADS)

Zhang, Fode; Shi, Yimin; Wang, Ruibing

2017-02-01

In the information geometry suggested by Amari (1985) and Amari et al. (1987), a parametric statistical model can be regarded as a differentiable manifold with the parameter space as a coordinate system. Note that the q-exponential distribution plays an important role in Tsallis statistics (see Tsallis, 2009), this paper investigates the geometry of the q-exponential distribution with dependent competing risks and accelerated life testing (ALT). A copula function based on the q-exponential function, which can be considered as the generalized Gumbel copula, is discussed to illustrate the structure of the dependent random variable. Employing two iterative algorithms, simulation results are given to compare the performance of estimations and levels of association under different hybrid progressively censoring schemes (HPCSs).

Geometry-dependent atomic multipole models for the water molecule

NASA Astrophysics Data System (ADS)

Loboda, O.; Millot, C.

2017-10-01

Models of atomic electric multipoles for the water molecule have been optimized in order to reproduce the electric potential around the molecule computed by ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set. Different models of increasing complexity, from atomic charges up to models containing atomic charges, dipoles, and quadrupoles, have been obtained. The geometry dependence of these atomic multipole models has been investigated by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For several models, the atomic multipole components have been fitted as a function of the geometry by a Taylor series of fourth order in monomer coordinate displacements.

Cross-Coordinated Control: An Experimentally Verified Technique for the Hybrid Twist and Wrench Control of a Voltage-Controlled Industrial Robot

DTIC Science & Technology

1988-12-30

11 2.1 Introduction and O bjective ............................ 11 2.2 Line Geometry and Screw Theory ....... .................. 12 2.3 K inestatics... geometry . 13 Also, an important requirement for many advanced control strategies is the capability for real time velocity computation . While the...dynamics reduces to the following familiar equation. r = H(0)0 + C ( O , O ) + G( O ) + J(G)Tw (3.51) Here 0 is a vector of joint angles, H is the inertia matrix, C

Crystal structure of tetra­aqua­(5,5′-dimethyl-2,2′-bipyridyl-κ2 N,N′)iron(II) sulfate

PubMed Central

Belamri, Yamine; Setifi, Fatima; Francuski, Bojana M.; Novaković, Sladjana B.; Zouaoui, Setifi

2014-01-01

In the title compound, [Fe(C12H12N2)(H2O)4]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. PMID:25552988

Geometric Model for a Parametric Study of the Blended-Wing-Body Airplane

NASA Technical Reports Server (NTRS)

Mastin, C. Wayne; Smith, Robert E.; Sadrehaghighi, Ideen; Wiese, Micharl R.

1996-01-01

A parametric model is presented for the blended-wing-body airplane, one concept being proposed for the next generation of large subsonic transports. The model is defined in terms of a small set of parameters which facilitates analysis and optimization during the conceptual design process. The model is generated from a preliminary CAD geometry. From this geometry, airfoil cross sections are cut at selected locations and fitted with analytic curves. The airfoils are then used as boundaries for surfaces defined as the solution of partial differential equations. Both the airfoil curves and the surfaces are generated with free parameters selected to give a good representation of the original geometry. The original surface is compared with the parametric model, and solutions of the Euler equations for compressible flow are computed for both geometries. The parametric model is a good approximation of the CAD model and the computed solutions are qualitatively similar. An optimal NURBS approximation is constructed and can be used by a CAD model for further refinement or modification of the original geometry.

Synthesis, characterization, single crystal X-ray and DFT analysis of disubstituted phosphorodithioates

NASA Astrophysics Data System (ADS)

Kour, Mandeep; Kumar, Sandeep; Feddag, Ahmed; Andotra, Savit; Chouaih, Abdelkader; Gupta, Vivek K.; Kant, Rajni; Pandey, Sushil K.

2018-04-01

Disubstituted phosphorodithioates of the type [{(2,5-CH3)2C6H3O}2PS2HNEt3] (1) and [{(3,5-CH3)2C6H3O)2(PS2)}2] (2) were synthesized and characterized by IR and NMR (1H,13C and 31P) spectroscopic studies and as single crystal X-ray analysis. The compound 1 crystallizes in monoclinic space group P21/c whereas compound 2 crystallizes in triclinic space group Pbar1. The X-ray analysis reveals that in compound 1 phosphorus atom is coordinated to the two S and two O atoms to form tetrahedral geometry. The structure is stabilized by cation-anion Nsbnd H⋯S hydrogen bonded interactions. In compound 2, the two phosphorus atoms have a distorted tetrahedral geometry coordinated to two (3,5-CH3)2C6H3O groups. The molecule possesses a crystallographic center of symmetry and consists of zig-zag array of Sdbnd Psbnd Ssbnd Ssbnd Pdbnd S linkages with two diphenyldithiophosphate moieties in the trans configuration. Molecular geometries, HOMO-LUMO analysis and molecular electrostatic potential of compounds 1 and 2 are investigated by theoretical calculations using B3LYP functional with the 6-311G basis combination set in the ground state and compared with the experimental values.

Tunable multiple emissions in manganese-concentrated sulfide through simultaneous tailoring of Mn-site coordination and Mn-Mn pair geometry

NASA Astrophysics Data System (ADS)

Chen, Zitao; Song, Enhai; Ye, Shi; Zhang, Qinyuan

2017-12-01

In contrast to generally single-band visible emission feature from Mn2+, simultaneous visible (VIS) and near-infrared (NIR) multiple emissions are demonstrated in Mn2+ concentrated sulfide (MnS) by only involving a single crystallographic site. Upon varying the Mn2+-site coordination and/or Mn-Mn pairs geometry in different structural MnS, the multiple emissions from divalent manganese can be easily tuned from 575 to 720 nm (VIS) or from 880 to 900 or 1380 nm (NIR), respectively. The excitation spectroscopy and the luminescent decay, together with crystal structural analyses, are employed to investigate the electronic transition and the excited state dynamics of these Mn2+ concentrated systems. It is found that the VIS and NIR emissions can be ascribed to the isolated Mn2+ ion and exchange coupled Mn-Mn pair center, respectively. The effect of crystal field and bridging geometry, as well as temperature on the exchange coupled Mn2+ pairs NIR emissive center, is also investigated in detail. This work not only provides keen insights into the de-excitation pathway of Mn2+-concentrated material, but also offers the possibilities of designing a novel NIR emitting source for various photonic applications.

Comparative studies of mononuclear Ni(II) and UO2(II) complexes having bifunctional coordinated groups: Synthesis, thermal analysis, X-ray diffraction, surface morphology studies and biological evaluation

NASA Astrophysics Data System (ADS)

Fahem, Abeer A.

2012-03-01

Two Schiff base ligands derived from condensation of phthalaldehyde and o-phenylenediamine in 1:2 (L1) and 2:1 (L2) having bifunctional coordinated groups (NH2 and CHO groups, respectively) and their metal complexes with Ni(II) and UO2(II) have been synthesized and characterized by elemental analysis, molar conductance, magnetic susceptibilities and spectral data (IR, 1H NMR, mass and solid reflectance) as well as thermal, XRPD and SEM analysis. The formula [Ni(L1)Cl2]·2.5H2O, [UO2(L1)(NO3)2]·2H2O, [Ni(L2)Cl2]·1.5H2O and [UO2(L2)(NO3)2] have been suggested for the complexes. The vibrational spectral data show that the ligands behave as neutral ligands and coordinated to the metal ions in a tetradentate manner. The Ni(II) complexes are six coordinate with octahedral geometry and the ligand field parameters: Dq, B, β and LFSE were calculated while, UO2(II) complexes are eight coordinate with dodecahedral geometry and the force constant, FUsbnd O and bond length, RUsbnd O were calculated. The thermal decomposition of complexes ended with metal chloride/nitrate as a final product and the highest thermal stability is displayed by [UO2(L2)(NO3)2] complex. The X-ray powder diffraction data revealed the formation of nano sized crystalline complexes. The SEM analysis provides the morphology of the synthesized compounds and SEM image of [UO2(L2)(NO3)2] complex exhibits nano rod structure. The growth-inhibiting potential of the ligands and their complexes has been assessed against a variety of bacterial and fungal strains.

The influence of coordination geometry and valency on the K-edge absorption near edge spectra of selected chromium compounds

NASA Astrophysics Data System (ADS)

Pantelouris, A.; Modrow, H.; Pantelouris, M.; Hormes, J.; Reinen, D.

2004-05-01

X-ray absorption spectra at the chromium K-edge are reported for a number of selected chromium compounds of known chemical structure. The spectra were obtained with use of synchrotron radiation available at the ELectron Stretcher Accelerator ELSA in Bonn. The compounds studied include the tetrahedrally coordinated compounds Ca 2Ge 0.8Cr 0.2O 4, Ba 2Ge 0.1Cr 0.9O 4, Sr 2CrO 4, Ca 2(PO 4) x(CrO 4) 1- xCl ( x=0.25,0.5), Ca 5(CrO 4) 3Cl, CrO 3, the octahedrally coordinated compounds Cr(II)-acetate, CrCl 3, CrF 3, Cr 2O 3, KCr(SO 4) 2 · 12H 2O, CrO 2 and cubic coordinated metallic chromium. In these compounds chromium exhibits a wide range of formal oxidation states (0 to VI). The absorption features in the near edge region are shown to be characteristic of the spatial environment of the absorbing atom. The occurrence of a single pre-edge line easily allows one to distinguish between tetrahedral and octahedral coordination geometry, whereas the energy position of the absorption edge is found to be very sensitive to the valency of the excited chromium atom. Calculations of the ionisation potential of Cr in different oxidation states using the non-relativistic Hartree-Fock method (Froese-Fischer) confirm that the ionisation limit shifts to higher energy with increasing Cr valency. More detailed information on the electronic structure of the different compounds is gained by real-space full multiple scattering calculations using the FEFF8 code.

BUFR TABLE B - WMO AND LOCAL (NCEP) DESCRIPTORS AS WELL AS THOSE AWAITING

Science.gov Websites

09 Reserved 0 10 Non-coordinate location (vertical) Height, altitude, pressure and derivatives . calibration method, wind profiler mode, radiance channel combinations, hardware configurations, etc. 0 26 Non -coordinate location (time) Defines time and time derivatives that are not coordinates 0 27 Non-coordinate

50 CFR 660.74 - Latitude/longitude coordinates defining the 180 fm (329 m) through 250 fm (457 m) depth contours.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 50 Wildlife and Fisheries 13 2014-10-01 2014-10-01 false Latitude/longitude coordinates defining the 180 fm (329 m) through 250 fm (457 m) depth contours. 660.74 Section 660.74 Wildlife and Fisheries FISHERY CONSERVATION AND MANAGEMENT, NATIONAL OCEANIC AND ATMOSPHERIC ADMINISTRATION, DEPARTMENT OF...

50 CFR 660.72 - Latitude/longitude coordinates defining the 50 fm (91 m) through 75 fm (137 m) depth contours.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 50 Wildlife and Fisheries 13 2014-10-01 2014-10-01 false Latitude/longitude coordinates defining the 50 fm (91 m) through 75 fm (137 m) depth contours. 660.72 Section 660.72 Wildlife and Fisheries FISHERY CONSERVATION AND MANAGEMENT, NATIONAL OCEANIC AND ATMOSPHERIC ADMINISTRATION, DEPARTMENT OF...

Synthesis, structure and property of diorganotin complexes with chiral N-(5-chlorosalicylidene)valinate ligand

NASA Astrophysics Data System (ADS)

Tian, Laijin; Yao, Yanze; Wang, Yuhua; Liu, Jin

2018-03-01

Six new diorganotin N-[(5-chloro-2-oxyphenyl)methylene]valinates, R2SnL (R = Me, 1; Et, 2; L = 5-Cl-2-OC6H3CH = NCH(i-Pr)COO: (S)-, a; (R)-, b; (RS)-, c), have been synthesized from the reaction of R2SnCl2 with the chiral ligand KHL (potassium salt of HL) in different solvents and characterized by elemental analysis, IR, NMR (1H, 13C and 119Sn) spectra. In benzene, the configuration of the chiral ligand was retained. (S)-Enantiomers (1a and 2a) and (R)-enantiomers (1b and 2b) display discrete molecular structures with distorted trigonal bipyramidal geometries in which two C atoms of organic groups (R) and the imino N atom occupy the equatorial positions and a phenoxide O and an unidentate carboxylate group O atom are in the axial orientation. In the methanol, the chiral ligand was racemized. 1cṡMeOH is a centrosymmetric dimers formed by (R)- and (S)- enantiomers through two Snsbnd OṡṡṡSn bridges. The coordination geometry of the Sn atom can be described as a distorted pentagonal bipyramid with two methyl groups in axial positions. The crystal of 2c is composed of two threefold symmetric trimers, a [Et2SnL-(R)]3 and a [Et2SnL-(S)]3, with a macrocyclic 12-membered ring structure formed by the bidenate bridging coordination of carboxylate group to tin atoms. Each tin atom is six-coordinated in distorted [SnC2NO3] octahedron geometry. The fluorescence properties of ligand KHL and complexes 1 (1a-1c) and 2 (2a-2c) have been measured. The results show the complexes may be explored for potential luminescent materials.

Right Ventricular Strain, Torsion, and Dyssynchrony in Healthy Subjects using 3D Spiral Cine DENSE Magnetic Resonance Imaging

PubMed Central

Suever, Jonathan D; Wehner, Gregory J; Jing, Linyuan; Powell, David K; Hamlet, Sean M; Grabau, Jonathan D; Mojsejenko, Dimitri; Andres, Kristin N; Haggerty, Christopher M; Fornwalt, Brandon K

2017-01-01

Mechanics of the left ventricle (LV) are important indicators of cardiac function. The role of right ventricular (RV) mechanics is largely unknown due to the technical limitations of imaging its thin wall and complex geometry and motion. By combining 3D Displacement Encoding with Stimulated Echoes (DENSE) with a post-processing pipeline that includes a local coordinate system, it is possible to quantify RV strain, torsion, and synchrony. In this study, we sought to characterize RV mechanics in 50 healthy individuals and compare these values to their LV counterparts. For each cardiac frame, 3D displacements were fit to continuous and differentiable radial basis functions, allowing for the computation of the 3D Cartesian Lagrangian strain tensor at any myocardial point. The geometry of the RV was extracted via a surface fit to manually delineated endocardial contours. Throughout the RV, a local coordinate system was used to transform from a Cartesian strain tensor to a polar strain tensor. It was then possible to compute peak RV torsion as well as peak longitudinal and circumferential strain. A comparable analysis was performed for the LV. Dyssynchrony was computed from the standard deviation of regional activation times. Global circumferential strain was comparable between the RV and LV (−18.0% for both) while longitudinal strain was greater in the RV (−18.1% vs. −15.7%). RV torsion was comparable to LV torsion (6.2 vs. 7.1 degrees, respectively). Regional activation times indicated that the RV contracted later but more synchronously than the LV. 3D spiral cine DENSE combined with a post–processing pipeline that includes a local coordinate system can resolve both the complex geometry and 3D motion of the RV. PMID:28055859

A Sixteen Node Shell Element with a Matrix Stabilization Scheme.

DTIC Science & Technology

1987-04-22

coordinates with components x, y and z are defined on the shell midsurface in addition to global coordinates with components X, Y and Z. The x, y and z axes... midsurface while a3 is normal to the surface. The al, A2 and a3 vectors are given at each node as an input. In addition, they are defined at each integra...drawn from the point on the midsurface to the generic material point, t is the shell thickness and the nondimenslonal coordinate C runs from -1 to 1

Surface complexation and precipitate geometry for aqueous Zn(II) sorption on ferrihydrite I: X-ray absorption extended fine structure spectroscopy analysis

USGS Publications Warehouse

Waychunas, G.A.; Fuller, C.C.; Davis, J.A.

2002-01-01

"Two-line" ferrihydrite samples precipitated and then exposed to a range of aqueous Zn solutions (10-5 to 10-3 M), and also coprecipitated in similar Zn solutions (pH 6.5), have been examined by Zn and Fe K-edge X-ray absorption spectroscopy. Typical Zn complexes on the surface have Zn-O distances of 1.97(0.2) A?? and coordination numbers of about 4.0(0.5), consistent with tetrahedral oxygen coordination. This contrasts with Zn-O distances of 2.11(.02) A?? and coordination numbers of 6 to 7 in the aqueous Zn solutions used in sample preparation. X-ray absorption extended fine structure spectroscopy (EXAFS) fits to the second shell of cation neighbors indicate as many as 4 Zn-Fe neighbors at 3.44(.04) A?? in coprecipitated samples, and about two Zn-Fe neighbors at the same distance in adsorption samples. In both sets of samples, the fitted coordination number of second shell cations decreases as sorption density increases, indicating changes in the number and type of available complexing sites or the onset of competitive precipitation processes. Comparison of our results with the possible geometries for surface complexes and precipitates suggests that the Zn sorption complexes are inner sphere and at lowest adsorption densities are bidentate, sharing apical oxygens with adjacent edge-sharing Fe(O,OH)6 octahedra. Coprecipitation samples have complexes with similar geometry, but these are polydentate, sharing apices with more than two adjacent edge-sharing Fe(O,OH)6 polyhedra. The results are inconsistent with Zn entering the ferrihydrite structure (i.e., solid solution formation) or formation of other Zn-Fe precipitates. The fitted Zn-Fe coordination numbers drop with increasing Zn density with a minimum of about 0.8(.2) at Zn/(Zn + Fe) of 0.08 or more. This change appears to be attributable to the onset of precipitation of zinc hydroxide polymers with mainly tetrahedral Zn coordination. At the highest loadings studied, the nature of the complexes changes further, and a second type of precipitate forms. This has a structure based on a brucite layer topology, with mainly octahedral Zn coordination. Amorphous zinc hydroxide samples prepared for comparison had a closely similar local structure. Analysis of the Fe K-edge EXAFS is consistent with surface complexation reactions and surface precipitation at high Zn loadings with little or no Fe-Zn solid solution formation. The formation of Zn-containing precipitates at solution conditions two or more orders of magnitude below their solubility limit is compared with other sorption and spectroscopic studies that describe similar behavior. Copyright ?? 2002 Elsevier Science Ltd.

Antiandrogen and Antimicrobial Aspects of Coordination Compounds of Palladium(II), Platinum(II) and Lead(II)

PubMed Central

Joshi, S. C.; Kulshrestha, Shalini; Nagpal, Pooja; Bansal, Anil

2001-01-01

Synthesis, characterization and antimicrobial activities of an interesting class of biologically potent macrocyclic complexes have been carried out. All the complexes have been evaluated for their antimicrobial effects on different species of pathogenic fungi and bacteria. The testicular sperm density, testicular sperm morphology, sperm motility, density of cauda epididymal spermatozoa and fertility in mating trails and biochemical parameters of reproductive organs have been examined and discussed. The resulting biologically active [M(MaLn)(R2)]Cl2 and [Pb(MaLn)(R2)X2] (where, M = PdII or PtII and X = Cl or NO3) type of complexes have been synthesized by the reactions of macrocyclic ligands (MaLn) with metal salts and different diamines in 1:1:1 molar ratio in methanol. Initially the complexes were characterized by elemental analyses, molecular weight determinations and conductivity measurements. The mode of bonding was established on the basis of IR, 1H NMR, 13C NMR, 195Pt NMR, 207Pb NMR, XRD and electronic spectral studies. The macrocyclic ligand coordinates through the four azomethine nitrogen atoms which are bridged by benzil moieties. IR spectra suggest that the pyridine nitrogen is not coordinating. The palladium and platinum complexes exhibit tetracoordinated square-planar geometry, whereas a hexacoordinated octahedral geometry is suggested for lead complexes. PMID:18475989

DFT calculations, spectroscopic, thermal analysis and biological activity of Sm(III) and Tb(III) complexes with 2-aminobenzoic and 2-amino-5-chloro-benzoic acids.

PubMed

Essawy, Amr A; Afifi, Manal A; Moustafa, H; El-Medani, S M

2014-10-15

The complexes of Sm(III) and Tb(III) with 2-aminobenzoic acid (anthranilic acid, AA) and 2-amino-5-chlorobenzoic acid (5-chloroanthranilic acid, AACl) were synthesized and characterized based on elemental analysis, IR and mass spectroscopy. The data are in accordance with 1:3 [Metal]:[Ligand] ratio. On the basis of the IR analysis, it was found that the metals were coordinated to bidentate anthranilic acid via the ionised oxygen of the carboxylate group and to the nitrogen of amino group. While in 5-chloroanthranilic acid, the metals were coordinated oxidatively to the bidentate carboxylate group without bonding to amino group; accordingly, a chlorine-affected coordination and reactivity-diversity was emphasized. Thermal analyses (TGA) and biological activity of the complexes were also investigated. Density Functional Theory (DFT) calculations at the B3LYP/6-311++G (d,p)_ level of theory have been carried out to investigate the equilibrium geometry of the ligand. The optimized geometry parameters of the complexes were evaluated using SDDALL basis set. Moreover, total energy, energy of HOMO and LUMO and Mullikan atomic charges were calculated. In addition, dipole moment and orientation have been performed and discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

DFT calculations, spectroscopic, thermal analysis and biological activity of Sm(III) and Tb(III) complexes with 2-aminobenzoic and 2-amino-5-chloro-benzoic acids

NASA Astrophysics Data System (ADS)

Essawy, Amr A.; Afifi, Manal A.; Moustafa, H.; El-Medani, S. M.

2014-10-01

The complexes of Sm(III) and Tb(III) with 2-aminobenzoic acid (anthranilic acid, AA) and 2-amino-5-chlorobenzoic acid (5-chloroanthranilic acid, AACl) were synthesized and characterized based on elemental analysis, IR and mass spectroscopy. The data are in accordance with 1:3 [Metal]:[Ligand] ratio. On the basis of the IR analysis, it was found that the metals were coordinated to bidentate anthranilic acid via the ionised oxygen of the carboxylate group and to the nitrogen of amino group. While in 5-chloroanthranilic acid, the metals were coordinated oxidatively to the bidentate carboxylate group without bonding to amino group; accordingly, a chlorine-affected coordination and reactivity-diversity was emphasized. Thermal analyses (TGA) and biological activity of the complexes were also investigated. Density Functional Theory (DFT) calculations at the B3LYP/6-311++G (d,p)_ level of theory have been carried out to investigate the equilibrium geometry of the ligand. The optimized geometry parameters of the complexes were evaluated using SDDALL basis set. Moreover, total energy, energy of HOMO and LUMO and Mullikan atomic charges were calculated. In addition, dipole moment and orientation have been performed and discussed.

Penalized nonparametric scalar-on-function regression via principal coordinates

PubMed Central

Reiss, Philip T.; Miller, David L.; Wu, Pei-Shien; Hua, Wen-Yu

2016-01-01

A number of classical approaches to nonparametric regression have recently been extended to the case of functional predictors. This paper introduces a new method of this type, which extends intermediate-rank penalized smoothing to scalar-on-function regression. In the proposed method, which we call principal coordinate ridge regression, one regresses the response on leading principal coordinates defined by a relevant distance among the functional predictors, while applying a ridge penalty. Our publicly available implementation, based on generalized additive modeling software, allows for fast optimal tuning parameter selection and for extensions to multiple functional predictors, exponential family-valued responses, and mixed-effects models. In an application to signature verification data, principal coordinate ridge regression, with dynamic time warping distance used to define the principal coordinates, is shown to outperform a functional generalized linear model. PMID:29217963

Glycine and metformin as new counter ions for mono and dinuclear vanadium(V)-dipicolinic acid complexes based on the insulin-enhancing anions: Synthesis, spectroscopic characterization and crystal structure

NASA Astrophysics Data System (ADS)

Ghasemi, Fatemeh; Rezvani, Ali Reza; Ghasemi, Khaled; Graiff, Claudia

2018-02-01

Complexes [VO(dipic) (H2O)2]·2H2O (1), [H2Met][V2O4(dipic)2] (2) and [HGly][VO2(dipic)] (3), where H2dipic = 2,6-pyridinedicarboxylic acid, Met = Metformin (N,N-dimethylbiguanide) and Gly = glycine, were synthesized. The three complexes were characterized by elemental analysis, FTIR, 1H and 13C NMR, and UV-Vis spectroscopy. Solid-state structures of (2) and (3) were determined by single-crystal X-ray diffraction analysis. The coordination geometry around the vanadium atoms in 2 is octahedral, while the coordination geometry in 3 is between trigonal bipyramidal and squared pyramidal. In the binuclear complex 2 and mononuclear complex 3, metformin and glycine are diprotonated and monoprotonated respectively, and act as a counter ion. The redox behavior of the complexes was also investigated by cyclic voltammetry.

First-principles study of amorphous Ga4Sb6Te3 phase-change alloys

NASA Astrophysics Data System (ADS)

Bouzid, Assil; Gabardi, Silvia; Massobrio, Carlo; Boero, Mauro; Bernasconi, Marco

2015-05-01

First-principles molecular dynamics simulations within the density functional theory framework were performed to generate amorphous models of the Ga4Sb6Te3 phase change alloy by quenching from the melt. We find that Ga-Sb and Ga-Te are the most abundant bonds with only a minor amount of Sb-Te bonds participating to the alloy network. Ga and four-coordinated Sb atoms present a tetrahedral-like geometry, whereas three-coordinated Sb atoms are in a pyramidal configuration. The tetrahedral-like geometries are similar to those of the crystalline phase of the two binary compounds GaTe and GaSb. A sizable fraction of Sb-Sb bonds is also present, indicating a partial nanoscale segregation of Sb. Despite the fact that the composition Ga4Sb6Te3 lies on the pseudobinary Ga Sb -Sb2Te3 tie line, the amorphous network can be seen as a mixture of the two binary compounds GaTe and GaSb with intertwined elemental Sb.

Characterizing substrate–surface interactions on alumina-supported metal catalysts by dynamic nuclear polarization-enhanced double-resonance NMR spectroscopy [Characterizing substrate-surface interactions on alumina supported metal catalysts by DNP-enhanced double-resonance NMR spectroscopy

DOE PAGES

Perras, Frederic A.; Padmos, J. Daniel; Johnson, Robert L.; ...

2017-01-23

The characterization of nanometer-scale interactions between carbon-containing substrates and alumina surfaces is of paramount importance to industrial and academic catalysis applications, but it is also very challenging. Here, we demonstrate that dynamic nuclear polarization surface-enhanced NMR spectroscopy (DNP SENS) allows the unambiguous description of the coordination geometries and conformations of the substrates at the alumina surface through high-resolution measurements of 13C– 27Al distances. We apply this new technique to elucidate the molecular-level geometry of 13C-enriched methionine and natural abundance poly(vinyl alcohol) adsorbed on γ-Al 2O 3-supported Pd catalysts, and we support these results with element-specific X-ray absorption near-edge measurements. Furthermore,more » this work clearly demonstrates a surprising bimodal coordination of methionine at the Pd–Al 2O 3 interface.« less

Characterizing substrate–surface interactions on alumina-supported metal catalysts by dynamic nuclear polarization-enhanced double-resonance NMR spectroscopy [Characterizing substrate-surface interactions on alumina supported metal catalysts by DNP-enhanced double-resonance NMR spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perras, Frederic A.; Padmos, J. Daniel; Johnson, Robert L.

The characterization of nanometer-scale interactions between carbon-containing substrates and alumina surfaces is of paramount importance to industrial and academic catalysis applications, but it is also very challenging. Here, we demonstrate that dynamic nuclear polarization surface-enhanced NMR spectroscopy (DNP SENS) allows the unambiguous description of the coordination geometries and conformations of the substrates at the alumina surface through high-resolution measurements of 13C– 27Al distances. We apply this new technique to elucidate the molecular-level geometry of 13C-enriched methionine and natural abundance poly(vinyl alcohol) adsorbed on γ-Al 2O 3-supported Pd catalysts, and we support these results with element-specific X-ray absorption near-edge measurements. Furthermore,more » this work clearly demonstrates a surprising bimodal coordination of methionine at the Pd–Al 2O 3 interface.« less

Rational Design Synthesis and Evaluation of First Generation Inhibitors of the Giardia Lamblia Fructose-1 6-biphosphate Aldolase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Z Li; Z Liu; D Cho

2011-12-31

Inhibitors of the Giardia lamblia fructose 1,6-bisphosphate aldolase (GlFBPA), which transforms fructose 1,6-bisphosphate (FBP) to dihydroxyacetone phosphate and glyceraldehyde 3-phosphate, were designed based on 3-hydroxy-2-pyridone and 1,2-dihydroxypyridine scaffolds that position two negatively charged tetrahedral groups for interaction with substrate phosphate binding residues, a hydrogen bond donor to the catalytic Asp83, and a Zn{sup 2+} binding group. The inhibition activities for the GlFBPA catalyzed reaction of FBP of the prepared alkyl phosphonate/phosphate substituted 3-hydroxy-2-pyridinones and a dihydroxypyridine were determined. The 3-hydroxy-2-pyridone inhibitor 8 was found to bind to GlFBPA with an affinity (K{sub i} = 14 {micro}M) that is comparable tomore » that of FBP (K{sub m} = 2 {micro}M) or its inert analog TBP (K{sub i} = 1 {micro}M). The X-ray structure of the GlFBPA-inhibitor 8 complex (2.3 {angstrom}) shows that 8 binds to the active site in the manner predicted by in silico docking with the exception of coordination with Zn{sup 2+}. The observed distances and orientation of the pyridone ring O=C-C-OH relative to Zn{sup 2+} are not consistent with a strong interaction. To determine if Zn{sup 2+} coordination occurs in the GlFBPA-inhibitor 8 complex in solution, EXAFS spectra were measured. A four coordinate geometry comprised of the three enzyme histidine ligands and an oxygen atom from the pyridone ring O=C-C-OH was indicated. Analysis of the Zn{sup 2+} coordination geometries in recently reported structures of class II FBPAs suggests that strong Zn{sup 2+} coordination is reserved for the enediolate-like transition state, accounting for minimal contribution of Zn{sup 2+} coordination to binding of 8 to GlFBPA.« less

Rational design, synthesis and evaluation of first generation inhibitors of the Giardia lamblia fructose-1,6-biphosphate aldolase.

PubMed

Li, Zhimin; Liu, Zhengang; Cho, Dae Won; Zou, Jiwen; Gong, Maozhen; Breece, Robert M; Galkin, Andrey; Li, Ling; Zhao, Hong; Maestas, Gabriel D; Tierney, David L; Herzberg, Osnat; Dunaway-Mariano, Debra; Mariano, Patrick S

2011-04-01

Inhibitors of the Giardia lamblia fructose 1,6-bisphosphate aldolase (GlFBPA), which transforms fructose 1,6-bisphosphate (FBP) to dihydroxyacetone phosphate and glyceraldehyde 3-phosphate, were designed based on 3-hydroxy-2-pyridone and 1,2-dihydroxypyridine scaffolds that position two negatively charged tetrahedral groups for interaction with substrate phosphate binding residues, a hydrogen bond donor to the catalytic Asp83, and a Zn(2+) binding group. The inhibition activities for the GlFBPA catalyzed reaction of FBP of the prepared alkyl phosphonate/phosphate substituted 3-hydroxy-2-pyridinones and a dihydroxypyridine were determined. The 3-hydroxy-2-pyridone inhibitor 8 was found to bind to GlFBPA with an affinity (K(i)=14μM) that is comparable to that of FBP (K(m)=2μM) or its inert analog TBP (K(i)=1μM). The X-ray structure of the GlFBPA-inhibitor 8 complex (2.3Å) shows that 8 binds to the active site in the manner predicted by in silico docking with the exception of coordination with Zn(2+). The observed distances and orientation of the pyridone ring O=C-C-OH relative to Zn(2+) are not consistent with a strong interaction. To determine if Zn(2+)coordination occurs in the GlFBPA-inhibitor 8 complex in solution, EXAFS spectra were measured. A four coordinate geometry comprised of the three enzyme histidine ligands and an oxygen atom from the pyridone ring O=C-C-OH was indicated. Analysis of the Zn(2+) coordination geometries in recently reported structures of class II FBPAs suggests that strong Zn(2+) coordination is reserved for the enediolate-like transition state, accounting for minimal contribution of Zn(2+) coordination to binding of 8 to GlFBPA. Copyright © 2010 Elsevier Inc. All rights reserved.

First-principles theoretical investigation of monoatomic and dimer Mn adsorption on noble metal (111) surfaces

NASA Astrophysics Data System (ADS)

Muñoz, Francisco; Romero, Aldo H.; Mejía-López, Jose; Morán-López, J. L.

2012-03-01

A theoretical investigation of the adsorption of Mn single atoms and dimers on the (111) surface of Cu, Ag, and Au, within the framework of the density functional theory, is presented. First, the bulk and the clean (111) surface electronic structures are calculated, with results that agree well with previous reports. To understand the adatom-substrate interaction, also the electronic characteristics of the free Mn dimer are determined. Then, the electronic structure of the Mn adatom, chemisorbed on four different surface geometries, is analyzed for the three noble metals. It is found that the most stable geometry, in all three cases, Cu, Ag, and Au, occurs when the Mn atom is chemisorbed on threefold coordinated sites. For the dimer, the lowest-energy configuration corresponds to the molecule lying parallel to the surface. In the three noble metals, the geometry corresponds to both atoms chemisorbed in threefold coordinated sites, but with different local symmetry. It is also found that the magnetic configuration with the lowest energy corresponds to the antiferromagnetic arrangement of Mn atoms, with individual magnetic moments close to 5μB. The ferromagnetic and antiferromagnetic solutions, in the case of a Ag substrate, are close in energy. It is also found that in this case the Mn2 molecule is chemisorbed with very similar energy on various geometries. To study the dynamical motion of the dimer components, we calculated the potential energy barriers for the Mn motion in the various surfaces. In contrast to Cu and Au, this leads to the conclusion that on Ag the Mn dimer moves relatively freely.

Study of ICRF wave propagation and plasma coupling efficiency in a linear magnetic mirror device

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peng, S.Y.

1991-07-01

Ion Cyclotron Range of Frequency (ICRF) wave propagation in an inhomogeneous axial magnetic field in a cylindrical plasma-vacuum system has historically been inadequately modelled. Previous works either sacrifice the cylindrical geometry in favor of a simpler slab geometry, concentrate on the resonance region, use a single mode to represent the entire field structure, or examine only radial propagation. This thesis performs both analytical and computational studies to model the ICRF wave-plasma coupling and propagation problem. Experimental analysis is also conducted to compare experimental results with theoretical predictions. Both theoretical as well as experimental analysis are undertaken as part of themore » thesis. The theoretical studies simulate the propagation of ICRF waves in an axially inhomogeneous magnetic field and in cylindrical geometry. Two theoretical analysis are undertaken - an analytical study and a computational study. The analytical study treats the inhomogeneous magnetic field by transforming the (r,z) coordinate into another coordinate system ({rho},{xi}) that allows the solution of the fields with much simpler boundaries. The plasma fields are then Fourier transformed into two coupled convolution-integral equations which are then differenced and solved for both the perpendicular mode number {alpha} as well as the complete EM fields. The computational study involves a multiple eigenmode computational analysis of the fields that exist within the plasma-vacuum system. The inhomogeneous axial field is treated by dividing the geometry into a series of transverse axial slices and using a constant dielectric tensor in each individual slice. The slices are then connected by longitudinal boundary conditions.« less

Artificial Neural Networks as an Architectural Design Tool-Generating New Detail Forms Based On the Roman Corinthian Order Capital

NASA Astrophysics Data System (ADS)

Radziszewski, Kacper

2017-10-01

The following paper presents the results of the research in the field of the machine learning, investigating the scope of application of the artificial neural networks algorithms as a tool in architectural design. The computational experiment was held using the backward propagation of errors method of training the artificial neural network, which was trained based on the geometry of the details of the Roman Corinthian order capital. During the experiment, as an input training data set, five local geometry parameters combined has given the best results: Theta, Pi, Rho in spherical coordinate system based on the capital volume centroid, followed by Z value of the Cartesian coordinate system and a distance from vertical planes created based on the capital symmetry. Additionally during the experiment, artificial neural network hidden layers optimal count and structure was found, giving results of the error below 0.2% for the mentioned before input parameters. Once successfully trained artificial network, was able to mimic the details composition on any other geometry type given. Despite of calculating the transformed geometry locally and separately for each of the thousands of surface points, system could create visually attractive and diverse, complex patterns. Designed tool, based on the supervised learning method of machine learning, gives possibility of generating new architectural forms- free of the designer’s imagination bounds. Implementing the infinitely broad computational methods of machine learning, or Artificial Intelligence in general, not only could accelerate and simplify the design process, but give an opportunity to explore never seen before, unpredictable forms or everyday architectural practice solutions.

A second polymorph of catena-poly[[(1,10-phenanthroline-κ2 N,N′)copper(II)]-di-μ-thio­cyanato-κ2 N:S;κ2 S:N

PubMed Central

Zhang, Shi-Shen; Chen, Li-Jiang; Han, Yi-Feng

2011-01-01

In the title coordination polymer, [Cu(NCS)2(C12H8N2)]n, the CuII atom is situated on a twofold rotation axis and is coordinated by two N atoms from the bidentate 1,10-phenanthroline ligand and four thio­cyanate groups to confer a CuN4S2 octa­hedral geometry and resulting in a layer structure extending parallel to (100). PMID:21753934

Bromidotetra­kis­(2-ethyl-1H-imidazole-κN 3)copper(II) bromide

PubMed Central

Godlewska, Sylwia; Kelm, Harald; Krüger, Hans-Jörg; Dołęga, Anna

2012-01-01

The CuII ion in the title mol­ecular salt, [CuBr(C5H8N2)4]Br, is coordinated in a square-pyramidal geometry by four N atoms of imidazole ligands and one bromide anion in the apical position. In the crystal, the ions are linked by N—H⋯Br hydrogen bonds involving both the coordinating and the free bromide species as acceptors. A C—H⋯Br inter­action is also observed. Overall, a three-dimensional network results. PMID:23468738

External-Compression Supersonic Inlet Design Code

NASA Technical Reports Server (NTRS)

Slater, John W.

2011-01-01

A computer code named SUPIN has been developed to perform aerodynamic design and analysis of external-compression, supersonic inlets. The baseline set of inlets include axisymmetric pitot, two-dimensional single-duct, axisymmetric outward-turning, and two-dimensional bifurcated-duct inlets. The aerodynamic methods are based on low-fidelity analytical and numerical procedures. The geometric methods are based on planar geometry elements. SUPIN has three modes of operation: 1) generate the inlet geometry from a explicit set of geometry information, 2) size and design the inlet geometry and analyze the aerodynamic performance, and 3) compute the aerodynamic performance of a specified inlet geometry. The aerodynamic performance quantities includes inlet flow rates, total pressure recovery, and drag. The geometry output from SUPIN includes inlet dimensions, cross-sectional areas, coordinates of planar profiles, and surface grids suitable for input to grid generators for analysis by computational fluid dynamics (CFD) methods. The input data file for SUPIN and the output file from SUPIN are text (ASCII) files. The surface grid files are output as formatted Plot3D or stereolithography (STL) files. SUPIN executes in batch mode and is available as a Microsoft Windows executable and Fortran95 source code with a makefile for Linux.

Light regime characterization in an airlift photobioreactor for production of microalgae with high starch content.

PubMed

Fernandes, Bruno D; Dragone, Giuliano M; Teixeira, José A; Vicente, António A

2010-05-01

The slow development of microalgal biotechnology is due to the failure in the design of large-scale photobioreactors (PBRs) where light energy is efficiently utilized. In this work, both the quality and the amount of light reaching a given point of the PBR were determined and correlated with cell density, light path length, and PBR geometry. This was made for two different geometries of the downcomer of an airlift PBR using optical fiber technology that allows to obtain information about quantitative and qualitative aspects of light patterns. This is important since the ability of microalgae to use the energy of photons is different, depending on the wavelength of the radiation. The results show that the circular geometry allows a more efficient light penetration, especially in the locations with a higher radial coordinate (r) when compared to the plane geometry; these observations were confirmed by the occurrence of a higher fraction of illuminated volume of the PBR for this geometry. An equation is proposed to correlate the relative light intensity with the penetration distance for both geometries and different microalgae cell concentrations. It was shown that the attenuation of light intensity is dependent on its wavelength, cell concentration, geometry of PBR, and the penetration distance of light.

Study into Point Cloud Geometric Rigidity and Accuracy of TLS-Based Identification of Geometric Bodies

NASA Astrophysics Data System (ADS)

Klapa, Przemyslaw; Mitka, Bartosz; Zygmunt, Mariusz

2017-12-01

Capability of obtaining a multimillion point cloud in a very short time has made the Terrestrial Laser Scanning (TLS) a widely used tool in many fields of science and technology. The TLS accuracy matches traditional devices used in land surveying (tacheometry, GNSS - RTK), but like any measurement it is burdened with error which affects the precise identification of objects based on their image in the form of a point cloud. The point’s coordinates are determined indirectly by means of measuring the angles and calculating the time of travel of the electromagnetic wave. Each such component has a measurement error which is translated into the final result. The XYZ coordinates of a measuring point are determined with some uncertainty and the very accuracy of determining these coordinates is reduced as the distance to the instrument increases. The paper presents the results of examination of geometrical stability of a point cloud obtained by means terrestrial laser scanner and accuracy evaluation of solids determined using the cloud. Leica P40 scanner and two different settings of measuring points were used in the tests. The first concept involved placing a few balls in the field and then scanning them from various sides at similar distances. The second part of measurement involved placing balls and scanning them a few times from one side but at varying distances from the instrument to the object. Each measurement encompassed a scan of the object with automatic determination of its position and geometry. The desk studies involved a semiautomatic fitting of solids and measurement of their geometrical elements, and comparison of parameters that determine their geometry and location in space. The differences of measures of geometrical elements of balls and translations vectors of the solids centres indicate the geometrical changes of the point cloud depending on the scanning distance and parameters. The results indicate the changes in the geometry of scanned objects depending on the point cloud quality and distance from the measuring instrument. Varying geometrical dimensions of the same element suggest also that the point cloud does not keep a stable geometry of measured objects.

Meteoroid and debris special investigation group; status of 3-D crater analysis from binocular imagery

NASA Technical Reports Server (NTRS)

Sapp, Clyde A.; See, Thomas H.; Zolensky, Michael E.

1992-01-01

During the 3 month deintegration of the LDEF, the M&D SIG generated approximately 5000 digital color stereo image pairs of impact related features from all space exposed surfaces. Currently, these images are being processed at JSC to yield more accurate feature information. Work is currently underway to determine the minimum number of data points necessary to parametrically define impact crater morphologies in order to minimize the man-hour intensive task of tie point selection. Initial attempts at deriving accurate crater depth and diameter measurements from binocular imagery were based on the assumption that the crater geometries were best defined by paraboloid. We made no assumptions regarding the crater depth/diameter ratios but instead allowed each crater to define its own coefficients by performing a least-squares fit based on user-selected tiepoints. Initial test cases resulted in larger errors than desired, so it was decided to test our basic assumptions that the crater geometries could be parametrically defined as paraboloids. The method for testing this assumption was to carefully slice test craters (experimentally produced in an appropriate aluminum alloy) vertically through the center resulting in a readily visible cross-section of the crater geometry. Initially, five separate craters were cross-sectioned in this fashion. A digital image of each cross-section was then created, and the 2-D crater geometry was then hand-digitized to create a table of XY position for each crater. A 2nd order polynomial (parabolic) was fitted to the data using a least-squares approach. The differences between the fit equation and the actual data were fairly significant, and easily large enough to account for the errors found in the 3-D fits. The differences between the curve fit and the actual data were consistent between the caters. This consistency suggested that the differences were due to the fact that a parabola did not sufficiently define the generic crater geometry. Fourth and 6th order equations were then fitted to each crater cross-section, and significantly better estimates of the crater geometry were obtained with each fit. Work is presently underway to determine the best way to make use of this new parametric crater definition.

Interaction geometry: an ecological perspective.

Treesearch

Rolfe A. Leary

1976-01-01

A new mathematical coordinate system results from a unique combination of two frameworks long used by ecologists: the phase plane and coaction cross-tabulation. The resulting construct combines the classifying power of the cross-tabulation and discriminating power of the phase plane. It may be used for analysis and synthesis.

Mathematics, Vol. 2.

ERIC Educational Resources Information Center

Bureau of Naval Personnel, Washington, DC.

The second of three volumes of a mathematics training course for Navy personnel, this document contains material primarily found at the college level. Beginning with logarithms and trigonometry, the text moves into vectors and static equilibrium (physics). Coordinate geometry, conic sections, and the tangents, normals, and slopes of curves follow.…

The effects of feedback format, and egocentric & allocentric relative phase on coordination stability.

PubMed

Pickavance, John; Azmoodeh, Arianne; Wilson, Andrew D

2018-06-01

The stability of coordinated rhythmic movement is primarily affected by the required mean relative phase. In general, symmetrical coordination is more stable than asymmetrical coordination; however, there are two ways to define relative phase and the associated symmetries. The first is in an egocentric frame of reference, with symmetry defined relative to the sagittal plane down the midline of the body. The second is in an allocentric frame of reference, with symmetry defined in terms of the relative direction of motion. Experiments designed to separate these constraints have shown that both egocentric and allocentric constraints contribute to overall coordination stability, with the former typically showing larger effects. However, separating these constraints has meant comparing movements made either in different planes of motion, or by limbs in different postures. In addition, allocentric information about the coordination is either in the form of the actual limb motion, or a transformed, Lissajous feedback display. These factors limit both the comparisons that can be made and the interpretations of these comparisons. The current study examined the effects of egocentric relative phase, allocentric relative phase, and allocentric feedback format on coordination stability in a single task. We found that while all three independently contributed to stability, the egocentric constraint dominated. This supports previous work. We examine the evidence underpinning theoretical explanations for the egocentric constraint, and describe how it may reflect the haptic perception of relative phase. Copyright © 2018 Elsevier B.V. All rights reserved.

Physical and geometrical aspects of de sitter interior of a gravastar

NASA Astrophysics Data System (ADS)

Morawiec, Pawel Jan

The principal motivation for the investigations reported in this thesis is the gravastar model for physical black holes. According to this model the final state of the gravitational collapse of cold super-dense stars with the mass greater than some critical value is a non-singular object called a gravastar. This thesis presents results related to the various aspects of the de Sitter interior of a gravastar. The main object of the research was a generalized rotating interior of a gravastar. It was shown that the rotation, characterized by the vorticity, is localized on the vortex line. The metric under considerations is the de Sitter metric, however in some variant of the oblate spheroidal coordinates. Additionally a cosmic string on the rotation axis is present. This new result is the de Sitter version of the Mazur string, which was obtained from the four dimensional Levi-Civita metric as the generalization of the three-dimensional cosmic string by Adler and Jackiw. Also, using analogy between rotation in the superfluid and the magnetic field we gave another example of the Cosmic No Hair Theorem, this time "no magnetic fields in de Sitter space". But we also have shown that when the de Sitter event horizon is replaced by a thin shell (with a finite thickness), as it is in the gravastar model, the non-vanishing magnetic field could be present. To our knowledge these are new results. In this thesis we have studied behavior of the massless Dirac field as an example of a matter field in the de Sitter spacetime in the vicinity of an event horizon. We found convenient to work in the frame of the optical geometry of the de Sitter space as it is related to the metric in the static coordinates through a conformal Weyl rescaling and the dynamics of the massless Dirac fields is conformally invariant. The fact that the spatial part of the metric in the optical geometry of de Sitter space is the constant negative curvature Lobachevski space (the Euclidean ant-de Sitter space) suggested the existenc of the emerging de Sitter quantum field theory and conformal field theory correspondence on the de Sitter event horizon. We have studied implications of this conjecture. According to the AdS/CFT correspondence prescription the functional integral over the matter fields described by the action with the properly chosen boundary terms defining the so called partition function as the functional of the boundary values of the matter fields is also the generating functional for the correlation functions in the conformal field theory on the boundary of AdS space. In the case of the optical geometry of the de Sitter space the boundary is the event horizon that is the boundary of its Lobachevski spatial part times time. We have chosen the action for the massless Dirac fields in the optical de Sitter geometry with appropriate surface term and subsequently we have evaluated the real time partition function as the functional of the carefully defined boundary values of the Dirac field. It turns out that this partition functional can be, indeed, interpreted as the generating functional of the real time conformal field theory correlation functions of the fermionic operators, dual to the fermionic fields on the boundary. This means that the conformal field theory correlation functions are evaluated as the vacuum expectation values of the chronologically ordered fermionic operator. This result demonstrates the emergence of the de Sitter/Conformal field theory correspondence on the de Sitter horizon. The presence of the negative curvature Lobachevski geometry in the spatial part of the optical geometry of the de Sitter space, is responsible for the effective one-dimensional behavior of the matter degrees of freedom and of the emergence of the de Sitter/Conformal field theory correspondence on the event horizon. Although we have demonstrated the existence of this correspondence for the fermionic fields only, we anticipate this result to be valid generally.

Performance Assessment and Geometric Calibration of RESOURCESAT-2

NASA Astrophysics Data System (ADS)

Radhadevi, P. V.; Solanki, S. S.; Akilan, A.; Jyothi, M. V.; Nagasubramanian, V.

2016-06-01

Resourcesat-2 (RS-2) has successfully completed five years of operations in its orbit. This satellite has multi-resolution and multi-spectral capabilities in a single platform. A continuous and autonomous co-registration, geo-location and radiometric calibration of image data from different sensors with widely varying view angles and resolution was one of the challenges of RS-2 data processing. On-orbit geometric performance of RS-2 sensors has been widely assessed and calibrated during the initial phase operations. Since then, as an ongoing activity, various geometric performance data are being generated periodically. This is performed with sites of dense ground control points (GCPs). These parameters are correlated to the direct geo-location accuracy of the RS-2 sensors and are monitored and validated to maintain the performance. This paper brings out the geometric accuracy assessment, calibration and validation done for about 500 datasets of RS-2. The objectives of this study are to ensure the best absolute and relative location accuracy of different cameras, location performance with payload steering and co-registration of multiple bands. This is done using a viewing geometry model, given ephemeris and attitude data, precise camera geometry and datum transformation. In the model, the forward and reverse transformations between the coordinate systems associated with the focal plane, payload, body, orbit and ground are rigorously and explicitly defined. System level tests using comparisons to ground check points have validated the operational geo-location accuracy performance and the stability of the calibration parameters.

Flight deck crew coordination indices of workload and situation awareness in terminal operations

NASA Astrophysics Data System (ADS)

Ellis, Kyle Kent Edward

Crew coordination in the context of aviation is a specifically choreographed set of tasks performed by each pilot, defined for each phase of flight. Based on the constructs of effective Crew Resource Management and SOPs for each phase of flight, a shared understanding of crew workload and task responsibility is considered representative of well-coordinated crews. Nominal behavior is therefore defined by SOPs and CRM theory, detectable through pilot eye-scan. This research investigates the relationship between the eye-scan exhibited by each pilot and the level of coordination between crewmembers. Crew coordination was evaluated based on each pilot's understanding of the other crewmember's workload. By contrasting each pilot's workload-understanding, crew coordination was measured as the summed absolute difference of each pilot's understanding of the other crewmember's reported workload, resulting in a crew coordination index. The crew coordination index rates crew coordination on a scale ranging across Excellent, Good, Fair and Poor. Eye-scan behavior metrics were found to reliably identify a reduction in crew coordination. Additionally, crew coordination was successfully characterized by eye-scan behavior data using machine learning classification methods. Identifying eye-scan behaviors on the flight deck indicative of reduced crew coordination can be used to inform training programs and design enhanced avionics that improve the overall coordination between the crewmembers and the flight deck interface. Additionally, characterization of crew coordination can be used to develop methods to increase shared situation awareness and crew coordination to reduce operational and flight technical errors. Ultimately, the ability to reduce operational and flight technical errors made by pilot crews improves the safety of aviation.

The effect of acute mechanical left ventricular unloading on ovine tricuspid annular size and geometry.

PubMed

Malinowski, Marcin; Wilton, Penny; Khaghani, Asghar; Brown, Michael; Langholz, David; Hooker, Victoria; Eberhart, Lenora; Hooker, Robert L; Timek, Tomasz A

2016-09-01

Left ventricular assist device (LVAD) implantation may alter right ventricular shape and function and lead to tricuspid regurgitation. This in turn has been reported to be a determinant of right ventricular (RV) failure after LVAD implantation, but the effect of mechanical left ventricular (LV) unloading on the tricuspid annulus is unknown. The aim of the study was to provide insight into the effect of LVAD support on tricuspid annular geometry and dynamics that may help to optimize LV unloading with the least deleterious effect on the right-sided geometry. In seven open-chest anaesthetized sheep, nine sonomicrometry crystals were implanted on the right ventricle. Additional nine crystals were implanted around the tricuspid annulus, with one crystal at each commissure defining three separate annular regions: anterior, posterior and septal. Left ventricular unloading was achieved by connecting a cannula in the left atrium and the aorta to a continuous-flow pump. The pump was used for 15 min at a full flow of 3.8 ± 0.3 l/min. Epicardial echocardiography was used to assess the degree of tricuspid insufficiency. Haemodynamic, echocardiographic and sonomicrometry data were collected before and during full unloading. Tricuspid annular area, and the regional and total perimeter were calculated from crystal coordinates, while 3D annular geometry was expressed as the orthogonal distance of each annular crystal to the least squares plane of all annular crystals. There was no significant tricuspid regurgitation observed either before or during LV unloading. Right ventricular free wall to septum diameter increased significantly at end-diastole during unloading from 23.6 ± 5.8 to 26.3 ± 6.5 mm (P = 0.009), but the right ventricular volume, tricuspid annular area and total perimeter did not change from baseline. However, the septal part of the annulus significantly decreased its maximal length (38.6 ± 8.1 to 37.9 ± 8.2 mm, P = 0.03). Annular contraction was not altered. The tricuspid annulus had a complex 3D saddle-shaped geometry that was unaffected during experimental conditions. In healthy sheep hearts, left ventricular unloading increased septal-free wall RV diameter and reduced the length of the septal annulus, without altering the motion or geometry of the tricuspid annulus. Acute left ventricular unloading alone in healthy sheep was not sufficient to significantly perturb tricuspid annular dynamics and result in tricuspid insufficiency. © The Author 2016. Published by Oxford University Press on behalf of the European Association for Cardio-Thoracic Surgery. All rights reserved.

Identification of Second Shell Coordination in Transition Metal Species Using Theoretical XANES: Example of Ti–O–(C, Si, Ge) Complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Spanjers, Charles S.; Guillo, Pascal; Tilley, T. Don

X-ray absorption near-edge structure (XANES) is a common technique for elucidating oxidation state and first shell coordination geometry in transition metal complexes, among many other materials. However, the structural information obtained from XANES is often limited to the first coordination sphere. In this study, we show how XANES can be used to differentiate between C, Si, and Ge in the second coordination shell of Ti–O–(C, Si, Ge) molecular complexes based on differences in their Ti K-edge XANES spectra. Experimental spectra were compared with theoretical spectra calculated using density functional theory structural optimization and ab initio XANES calculations. The unique featuresmore » for second shell C, Si, and Ge present in the Ti K pre-edge XANES are attributed to the interaction between the Ti center and the O–X (X = C, Si, or Ge) antibonding orbitals.« less

A crystallographic investigation of GaN nanostructures by reciprocal space mapping in a grazing incidence geometry.

PubMed

Lee, Sanghwa; Sohn, Yuri; Kim, Chinkyo; Lee, Dong Ryeol; Lee, Hyun-Hwi

2009-05-27

Reciprocal space mapping with a two-dimensional (2D) area detector in a grazing incidence geometry was applied to determine crystallographic orientations of GaN nanostructures epitaxially grown on a sapphire substrate. By using both unprojected and projected reciprocal space mapping with a proper coordinate transformation, the crystallographic orientations of GaN nanostructures with respect to that of a substrate were unambiguously determined. In particular, the legs of multipods in the wurtzite phase were found to preferentially nucleate on the sides of tetrahedral cores in the zinc blende phase.

Evaluation of Earthquake Detection Performance in Terms of Quality and Speed in SEISCOMP3 Using New Modules Qceval, Npeval and Sceval

NASA Astrophysics Data System (ADS)

Roessler, D.; Weber, B.; Ellguth, E.; Spazier, J.

2017-12-01

The geometry of seismic monitoring networks, site conditions and data availability as well as monitoring targets and strategies typically impose trade-offs between data quality, earthquake detection sensitivity, false detections and alert times. Network detection capabilities typically change with alteration of the seismic noise level by human activity or by varying weather and sea conditions. To give helpful information to operators and maintenance coordinators, gempa developed a range of tools to evaluate earthquake detection and network performance including qceval, npeval and sceval. qceval is a module which analyzes waveform quality parameters in real-time and deactivates and reactivates data streams based on waveform quality thresholds for automatic processing. For example, thresholds can be defined for latency, delay, timing quality, spikes and gaps count and rms. As changes in the automatic processing have a direct influence on detection quality and speed, another tool called "npeval" was designed to calculate in real-time the expected time needed to detect and locate earthquakes by evaluating the effective network geometry. The effective network geometry is derived from the configuration of stations participating in the detection. The detection times are shown as an additional layer on the map and updated in real-time as soon as the effective network geometry changes. Yet another new tool, "sceval", is an automatic module which classifies located seismic events (Origins) in real-time. sceval evaluates the spatial distribution of the stations contributing to an Origin. It confirms or rejects the status of Origins, adds comments or leaves the Origin unclassified. The comments are passed to an additional sceval plug-in where the end user can customize event types. This unique identification of real and fake events in earthquake catalogues allows to lower network detection thresholds. In real-time monitoring situations operators can limit the processing to events with unclassified Origins, reducing their workload. Classified Origins can be treated specifically by other procedures. These modules have been calibrated and fully tested by several complex seismic monitoring networks in the region of Indonesia and Northern Chile.

18 CFR 375.313 - Delegations to the Critical Energy Infrastructure Information Coordinator.

Code of Federal Regulations, 2012 CFR

2012-04-01

... Critical Energy Infrastructure Information Coordinator. 375.313 Section 375.313 Conservation of Power and... COMMISSION Delegations § 375.313 Delegations to the Critical Energy Infrastructure Information Coordinator... requests for critical energy infrastructure information as defined in § 388.113(c)(1). (b) Make...

18 CFR 375.313 - Delegations to the Critical Energy Infrastructure Information Coordinator.

Code of Federal Regulations, 2014 CFR

2014-04-01

... Critical Energy Infrastructure Information Coordinator. 375.313 Section 375.313 Conservation of Power and... COMMISSION Delegations § 375.313 Delegations to the Critical Energy Infrastructure Information Coordinator... requests for critical energy infrastructure information as defined in § 388.113(c)(1). (b) Make...

18 CFR 375.313 - Delegations to the Critical Energy Infrastructure Information Coordinator.

Code of Federal Regulations, 2010 CFR

2010-04-01

... Critical Energy Infrastructure Information Coordinator. 375.313 Section 375.313 Conservation of Power and... COMMISSION Delegations § 375.313 Delegations to the Critical Energy Infrastructure Information Coordinator... requests for critical energy infrastructure information as defined in § 388.113(c)(1). (b) Make...

18 CFR 375.313 - Delegations to the Critical Energy Infrastructure Information Coordinator.

Code of Federal Regulations, 2013 CFR

2013-04-01

... Critical Energy Infrastructure Information Coordinator. 375.313 Section 375.313 Conservation of Power and... COMMISSION Delegations § 375.313 Delegations to the Critical Energy Infrastructure Information Coordinator... requests for critical energy infrastructure information as defined in § 388.113(c)(1). (b) Make...

18 CFR 375.313 - Delegations to the Critical Energy Infrastructure Information Coordinator.

Code of Federal Regulations, 2011 CFR

2011-04-01

... Critical Energy Infrastructure Information Coordinator. 375.313 Section 375.313 Conservation of Power and... COMMISSION Delegations § 375.313 Delegations to the Critical Energy Infrastructure Information Coordinator... requests for critical energy infrastructure information as defined in § 388.113(c)(1). (b) Make...

Synthesis, structure and catalytic activities of nickel(II) complexes bearing N4 tetradentate Schiff base ligand

NASA Astrophysics Data System (ADS)

Sarkar, Saikat; Nag, Sanat Kumar; Chattopadhyay, Asoke Prasun; Dey, Kamalendu; Islam, Sk. Manirul; Sarkar, Avijit; Sarkar, Sougata

2018-05-01

Two new nickel(II) complexes [Ni(L)Cl2] (1) and [Ni(L)(NCS)2] (2) of a neutral tetradentate mono-condensed Schiff base ligand, 3-(2-(2-aminoethylamino)ethylimino)butan-2-one oxime (L) have been synthesized and characterized using different physicochemical techniques e.g. elemental analyses, spectroscopic (IR, Electronic, NMR) methods, conductivity and molecular measurements. The crystal structure of complex (2) has been determined by using single crystal X-ray diffraction method and it suggests a distorted octahedral geometry around nickel(II) having a NiN6 coordinating atmosphere. The non-coordinated Osbnd H group on the ligand L remain engaged in H-bonding interactions with the S end of the coordinated thiocyanate moiety. These H-bonding interactions lead to Osbnd S separations of 3.132 Å and play prominent role in crystal packing. It is observed that the mononuclear units are glued together with such Osbnd H…S interactions and finally results in an 1D supramolecular sheet-like arrangement. DFT/TDDFT based theoretical calculations were also performed on the ligand and the complexes aiming at the accomplishment of idea regarding their optimized geometry, electronic transitions and the molecular energy levels. Finally the catalytic behavior of the complexes for oxidation of styrene has also been carried out. A variety of reaction conditions like the effect of solvent, effect of temperature and time as well as the effect of ratio of substrate to oxidant were thoroughly studied to judge the catalytic efficiency of the Ni(II) coordination entity.

Non-thiolate ligation of nickel by nucleotide-free UreG of Klebsiella aerogenes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martin-Diaconescu, Vlad; Joseph, Crisjoe A.; Boer, Jodi L.

Nickel-dependent ureases are activated by a multiprotein complex that includes the GTPase UreG. Prior studies showed that nucleotide-free UreG from Klebsiella aerogenes is monomeric and binds one nickel or zinc ion with near-equivalent affinity using an undefined binding site, whereas nucleotide-free UreG from Helicobacter pylori selectively binds one zinc ion per dimer via a universally conserved Cys-Pro-His motif in each protomer. Iodoacetamide-treated K. aerogenes UreG was nearly unaffected in nickel binding compared to non-treated sample, suggesting the absence of thiolate ligands to the metal. X-ray absorption spectroscopy of nickel-bound UreG showed the metal possessed four-coordinate geometry with all O/N donormore » ligands including one imidazole, thus confirming the absence of thiolate ligation. The nickel site in Strep-tag II-modified protein possessed six-coordinate geometry, again with all O/N donor ligands, but now including two or three imidazoles. An identical site was noted for the Strep-tag II-modified H74A variant, substituted in the Cys-Pro-His motif, ruling out coordination by this His residue. These results are consistent with metal binding to both His6 and a His residue of the fusion peptide in Strep-tagged K. aerogenes UreG. We conclude that the nickel- and zinc-binding site in nucleotide-free K. aerogenes UreG is distinct from that of nucleotide-free H. pylori UreG and does not involve the Cys-Pro-His motif. Further, we show the Strep-tag II can perturb metal coordination of this protein.« less

Cytotoxicity of Cyclometalated Platinum Complexes Based on Tridentate NCN and CNN-coordinating ligands: Remarkable Coordination Dependence

PubMed Central

Vezzu, Dileep A. k.; Lu, Qun; Chen, Yan-Hua; Huo, Shouquan

2014-01-01

A series of cyclometalated platinum complexes with diverse coordination patterns and geometries were screened for their anticancer activity. It was discovered that the NʌCʌN-coordinated platinum complex based on 1,3-di(pyridyl)benzene displayed much higher cytotoxicity against human lung cancer cells NCI-H522, HCC827, and NCI-H1299, and human prostate cancer cell RV1 than cisplatin. In a sharp contrast, the CʌNʌN-coordinated platinum complex based on 6-phenyl-2,2′-bipyridine was ineffective on these cancer cells. This remarkable difference in cytotoxicity displayed by NʌCʌN- and CʌNʌN-coordinated platinum complexes was related to the trans effect of the carbon donor in the cyclometalated platinum complexes, which played a crucial role in facilitating the dissociation of the chloride ligand to create an active binding site. The DNA binding was studied for the NʌCʌN-coordinated platinum complex using electrophoresis and emission titration. The cellular uptake observed by fluorescent microscope showed the complex is largely concentrated in the cytoplasm. The possible pathways for the cell apoptosis was studied by western blot analysis and the activation of PARP via caspase 7 was observed. PMID:24531534

A Lesson in Number Pattern

ERIC Educational Resources Information Center

Fletcher, Rodney

2008-01-01

This article presents a guided investigation into the spacial relationships between the centres of the squares in a Fibonacci tiling. It is essentially a lesson in number pattern, but includes work with surds, coordinate geometry, and some elementary use of complex numbers. The investigation could be presented to students in a number of ways…

Naval Postgraduate School Anechoic Chamber Evaluation

DTIC Science & Technology

2004-09-01

6 Figure 6. Reflection of a ray tube at a planar interface. (After Ref. [2].)..........................8 Figure 7. Diffracted ray ...geometry and the Keller cone. (From Ref. [2].) .........................9 Figure 8. Ray -fixed coordinate system. (From Ref. [2...10 Figure 9. Singly and doubly diffracted rays . (From Ref. [2].) ........................................11 Figure 10

Bis(N-ethyl-N-methyl-dithio-carbamato-κS,S')diphenyl-tin(IV).

PubMed

Muthalib, Amirah Faizah; Baba, Ibrahim; Ng, Seik Weng

2010-03-03

The dithio-carbamate anions in the title compound, [Sn(C(6)H(5))(2)(C(4)H(8)NS(2))(2)], chelate to the Sn(IV) atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol-ecule lies across a twofold rotation axis.

Bis(N-isopropyl-N-methyl-dithio-carbamato-κS,S')diphenyl-tin(IV).

PubMed

Muthalib, Amirah Faizah; Baba, Ibrahim; Farina, Yang; Ng, Seik Weng

2010-03-03

The dithio-carbamate anions in the title compound, [Sn(C(6)H(5))(2)(C(5)H(10)NS(2))(2)], chelate to the Sn(IV) atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol-ecule lies across a twofold rotation axis.

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

NASA Astrophysics Data System (ADS)

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).

A line-source method for aligning on-board and other pinhole SPECT systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Susu; Bowsher, James; Yin, Fang-Fang

2013-12-15

Purpose: In order to achieve functional and molecular imaging as patients are in position for radiation therapy, a robotic multipinhole SPECT system is being developed. Alignment of the SPECT system—to the linear accelerator (LINAC) coordinate frame and to the coordinate frames of other on-board imaging systems such as cone-beam CT (CBCT)—is essential for target localization and image reconstruction. An alignment method that utilizes line sources and one pinhole projection is proposed and investigated to achieve this goal. Potentially, this method could also be applied to the calibration of the other pinhole SPECT systems.Methods: An alignment model consisting of multiple alignmentmore » parameters was developed which maps line sources in three-dimensional (3D) space to their two-dimensional (2D) projections on the SPECT detector. In a computer-simulation study, 3D coordinates of line-sources were defined in a reference room coordinate frame, such as the LINAC coordinate frame. Corresponding 2D line-source projections were generated by computer simulation that included SPECT blurring and noise effects. The Radon transform was utilized to detect angles (α) and offsets (ρ) of the line-source projections. Alignment parameters were then estimated by a nonlinear least squares method, based on the α and ρ values and the alignment model. Alignment performance was evaluated as a function of number of line sources, Radon transform accuracy, finite line-source width, intrinsic camera resolution, Poisson noise, and acquisition geometry. Experimental evaluations were performed using a physical line-source phantom and a pinhole-collimated gamma camera attached to a robot.Results: In computer-simulation studies, when there was no error in determining angles (α) and offsets (ρ) of the measured projections, six alignment parameters (three translational and three rotational) were estimated perfectly using three line sources. When angles (α) and offsets (ρ) were provided by the Radon transform, estimation accuracy was reduced. The estimation error was associated with rounding errors of Radon transform, finite line-source width, Poisson noise, number of line sources, intrinsic camera resolution, and detector acquisition geometry. Statistically, the estimation accuracy was significantly improved by using four line sources rather than three and by thinner line-source projections (obtained by better intrinsic detector resolution). With five line sources, median errors were 0.2 mm for the detector translations, 0.7 mm for the detector radius of rotation, and less than 0.5° for detector rotation, tilt, and twist. In experimental evaluations, average errors relative to a different, independent registration technique were about 1.8 mm for detector translations, 1.1 mm for the detector radius of rotation (ROR), 0.5° and 0.4° for detector rotation and tilt, respectively, and 1.2° for detector twist.Conclusions: Alignment parameters can be estimated using one pinhole projection of line sources. Alignment errors are largely associated with limited accuracy of the Radon transform in determining angles (α) and offsets (ρ) of the line-source projections. This alignment method may be important for multipinhole SPECT, where relative pinhole alignment may vary during rotation. For pinhole and multipinhole SPECT imaging on-board radiation therapy machines, the method could provide alignment of SPECT coordinates with those of CBCT and the LINAC.« less

A line-source method for aligning on-board and other pinhole SPECT systems

PubMed Central

Yan, Susu; Bowsher, James; Yin, Fang-Fang

2013-01-01

Purpose: In order to achieve functional and molecular imaging as patients are in position for radiation therapy, a robotic multipinhole SPECT system is being developed. Alignment of the SPECT system—to the linear accelerator (LINAC) coordinate frame and to the coordinate frames of other on-board imaging systems such as cone-beam CT (CBCT)—is essential for target localization and image reconstruction. An alignment method that utilizes line sources and one pinhole projection is proposed and investigated to achieve this goal. Potentially, this method could also be applied to the calibration of the other pinhole SPECT systems. Methods: An alignment model consisting of multiple alignment parameters was developed which maps line sources in three-dimensional (3D) space to their two-dimensional (2D) projections on the SPECT detector. In a computer-simulation study, 3D coordinates of line-sources were defined in a reference room coordinate frame, such as the LINAC coordinate frame. Corresponding 2D line-source projections were generated by computer simulation that included SPECT blurring and noise effects. The Radon transform was utilized to detect angles (α) and offsets (ρ) of the line-source projections. Alignment parameters were then estimated by a nonlinear least squares method, based on the α and ρ values and the alignment model. Alignment performance was evaluated as a function of number of line sources, Radon transform accuracy, finite line-source width, intrinsic camera resolution, Poisson noise, and acquisition geometry. Experimental evaluations were performed using a physical line-source phantom and a pinhole-collimated gamma camera attached to a robot. Results: In computer-simulation studies, when there was no error in determining angles (α) and offsets (ρ) of the measured projections, six alignment parameters (three translational and three rotational) were estimated perfectly using three line sources. When angles (α) and offsets (ρ) were provided by the Radon transform, estimation accuracy was reduced. The estimation error was associated with rounding errors of Radon transform, finite line-source width, Poisson noise, number of line sources, intrinsic camera resolution, and detector acquisition geometry. Statistically, the estimation accuracy was significantly improved by using four line sources rather than three and by thinner line-source projections (obtained by better intrinsic detector resolution). With five line sources, median errors were 0.2 mm for the detector translations, 0.7 mm for the detector radius of rotation, and less than 0.5° for detector rotation, tilt, and twist. In experimental evaluations, average errors relative to a different, independent registration technique were about 1.8 mm for detector translations, 1.1 mm for the detector radius of rotation (ROR), 0.5° and 0.4° for detector rotation and tilt, respectively, and 1.2° for detector twist. Conclusions: Alignment parameters can be estimated using one pinhole projection of line sources. Alignment errors are largely associated with limited accuracy of the Radon transform in determining angles (α) and offsets (ρ) of the line-source projections. This alignment method may be important for multipinhole SPECT, where relative pinhole alignment may vary during rotation. For pinhole and multipinhole SPECT imaging on-board radiation therapy machines, the method could provide alignment of SPECT coordinates with those of CBCT and the LINAC. PMID:24320537

A line-source method for aligning on-board and other pinhole SPECT systems.

PubMed

Yan, Susu; Bowsher, James; Yin, Fang-Fang

2013-12-01

In order to achieve functional and molecular imaging as patients are in position for radiation therapy, a robotic multipinhole SPECT system is being developed. Alignment of the SPECT system-to the linear accelerator (LINAC) coordinate frame and to the coordinate frames of other on-board imaging systems such as cone-beam CT (CBCT)-is essential for target localization and image reconstruction. An alignment method that utilizes line sources and one pinhole projection is proposed and investigated to achieve this goal. Potentially, this method could also be applied to the calibration of the other pinhole SPECT systems. An alignment model consisting of multiple alignment parameters was developed which maps line sources in three-dimensional (3D) space to their two-dimensional (2D) projections on the SPECT detector. In a computer-simulation study, 3D coordinates of line-sources were defined in a reference room coordinate frame, such as the LINAC coordinate frame. Corresponding 2D line-source projections were generated by computer simulation that included SPECT blurring and noise effects. The Radon transform was utilized to detect angles (α) and offsets (ρ) of the line-source projections. Alignment parameters were then estimated by a nonlinear least squares method, based on the α and ρ values and the alignment model. Alignment performance was evaluated as a function of number of line sources, Radon transform accuracy, finite line-source width, intrinsic camera resolution, Poisson noise, and acquisition geometry. Experimental evaluations were performed using a physical line-source phantom and a pinhole-collimated gamma camera attached to a robot. In computer-simulation studies, when there was no error in determining angles (α) and offsets (ρ) of the measured projections, six alignment parameters (three translational and three rotational) were estimated perfectly using three line sources. When angles (α) and offsets (ρ) were provided by the Radon transform, estimation accuracy was reduced. The estimation error was associated with rounding errors of Radon transform, finite line-source width, Poisson noise, number of line sources, intrinsic camera resolution, and detector acquisition geometry. Statistically, the estimation accuracy was significantly improved by using four line sources rather than three and by thinner line-source projections (obtained by better intrinsic detector resolution). With five line sources, median errors were 0.2 mm for the detector translations, 0.7 mm for the detector radius of rotation, and less than 0.5° for detector rotation, tilt, and twist. In experimental evaluations, average errors relative to a different, independent registration technique were about 1.8 mm for detector translations, 1.1 mm for the detector radius of rotation (ROR), 0.5° and 0.4° for detector rotation and tilt, respectively, and 1.2° for detector twist. Alignment parameters can be estimated using one pinhole projection of line sources. Alignment errors are largely associated with limited accuracy of the Radon transform in determining angles (α) and offsets (ρ) of the line-source projections. This alignment method may be important for multipinhole SPECT, where relative pinhole alignment may vary during rotation. For pinhole and multipinhole SPECT imaging on-board radiation therapy machines, the method could provide alignment of SPECT coordinates with those of CBCT and the LINAC.

Geometry creation for MCNP by Sabrina and XSM

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Riper, K.A.

The Monte Carlo N-Particle transport code MCNP is based on a surface description of 3-dimensional geometry. Cells are defined in terms of boolean operations on signed quadratic surfaces. MCNP geometry is entered as a card image file containing coefficients of the surface equations and a list of surfaces and operators describing cells. Several programs are available to assist in creation of the geometry specification, among them Sabrina and the new ``Smart Editor`` code XSM. We briefly describe geometry creation in Sabrina and then discuss XSM in detail. XSM is under development; our discussion is based on the state of XSMmore » as of January 1, 1994.« less

Characterization and Effects of Fiber Pull-Outs in Hole Quality of Carbon Fiber Reinforced Plastics Composite

PubMed Central

Alizadeh Ashrafi, Sina; Miller, Peter W.; Wandro, Kevin M.; Kim, Dave

2016-01-01

Hole quality plays a crucial role in the production of close-tolerance holes utilized in aircraft assembly. Through drilling experiments of carbon fiber-reinforced plastic composites (CFRP), this study investigates the impact of varying drilling feed and speed conditions on fiber pull-out geometries and resulting hole quality parameters. For this study, hole quality parameters include hole size variance, hole roundness, and surface roughness. Fiber pull-out geometries are quantified by using scanning electron microscope (SEM) images of the mechanically-sectioned CFRP-machined holes, to measure pull-out length and depth. Fiber pull-out geometries and the hole quality parameter results are dependent on the drilling feed and spindle speed condition, which determines the forces and undeformed chip thickness during the process. Fiber pull-out geometries influence surface roughness parameters from a surface profilometer, while their effect on other hole quality parameters obtained from a coordinate measuring machine is minimal. PMID:28773950

Numerical analysis of residual stresses in preforms of stress applying part for PANDA-type polarization maintaining optical fibers in view of technological imperfections of the doped zone geometry

NASA Astrophysics Data System (ADS)

Trufanov, Aleksandr N.; Trufanov, Nikolay A.; Semenov, Nikita V.

2016-09-01

The experimental data analysis of the stress applying rod section geometry for the PANDA-type polarization maintaining optical fiber has been performed. The dependencies of the change in the radial dimensions of the preform and the doping boundary on the angular coordinate have been obtained. The original algorithm of experimental data statistic analysis, which enables determination of the specimens' characteristic form of section, has been described. The influence of actual doped zone geometry on the residual stress fields formed during the stress rod preform fabrication has been investigated. It has been established that the deviation of the boundary between pure silica and the doped zone from the circular shape results in dissymmetry and local concentrations of the residual stress fields along the section, which can cause preforms destruction at high degrees of doping. The observed geometry deviations of up to 10% lead to the increase of the maximum stress intensity value by over 20%.

Computer-aided evaluation of the railway track geometry on the basis of satellite measurements

NASA Astrophysics Data System (ADS)

Specht, Cezary; Koc, Władysław; Chrostowski, Piotr

2016-05-01

In recent years, all over the world there has been a period of intensive development of GNSS (Global Navigation Satellite Systems) measurement techniques and their extension for the purpose of their applications in the field of surveying and navigation. Moreover, in many countries a rising trend in the development of rail transportation systems has been noticed. In this paper, a method of railway track geometry assessment based on mobile satellite measurements is presented. The paper shows the implementation effects of satellite surveying railway geometry. The investigation process described in the paper is divided on two phases. The first phase is the GNSS mobile surveying and the analysis obtained data. The second phase is the analysis of the track geometry using the flat coordinates from the surveying. The visualization of the measured route, separation and quality assessment of the uniform geometric elements (straight sections, arcs), identification of the track polygon (main directions and intersection angles) are discussed and illustrated by the calculation example within the article.

A geometry package for generation of input data for a three-dimensional potential-flow program

NASA Technical Reports Server (NTRS)

Halsey, N. D.; Hess, J. L.

1978-01-01

The preparation of geometric data for input to three-dimensional potential flow programs was automated and simplified by a geometry package incorporated into the NASA Langley version of the 3-D lifting potential flow program. Input to the computer program for the geometry package consists of a very sparse set of coordinate data, often with an order of magnitude of fewer points than required for the actual potential flow calculations. Isolated components, such as wings, fuselages, etc. are paneled automatically, using one of several possible element distribution algorithms. Curves of intersection between components are calculated, using a hybrid curve-fit/surface-fit approach. Intersecting components are repaneled so that adjacent elements on either side of the intersection curves line up in a satisfactory manner for the potential-flow calculations. Many cases may be run completely (from input, through the geometry package, and through the flow calculations) without interruption. Use of the package significantly reduces the time and expense involved in making three-dimensional potential flow calculations.

Cadmium-1,4-cyclohexanedicarboxylato coordination polymers bearing different di-alkyl-2,2'-bipyridines: syntheses, crystal structures and photoluminescence studies.

PubMed

Rosales-Vázquez, Luis D; Sánchez-Mendieta, Víctor; Dorazco-González, Alejandro; Martínez-Otero, Diego; García-Orozco, Iván; Morales-Luckie, Raúl A; Jaramillo-Garcia, Jonathan; Téllez-López, Antonio

2017-09-26

Four coordination polymers have been synthesized using self-assembly solution reactions under ambient conditions, reacting Cd(ii) ions with 1,4-cyclohexanedicarboxylic acid in the presence of different 2,2'-bipyridine co-ligands: {[Cd(H 2 O)(e,a-cis-1,4-chdc)(2,2'-bpy)]·H 2 O} n (1); [Cd 2 (H 2 O) 2 (e,a-cis-1,4-chdc) 2 (4,4'-dmb) 2 ] n (2); {[Cd(e,a-cis-1,4-chdc)(5,5'-dmb)]·H 2 O·CH 3 OH} n (3) and {[Cd(e,e-trans-1,4-chdc)(4,4'-dtbb)]·CH 3 OH} n (4), where 1,4-chdc = 1,4-cyclohexanedicarboxylato, 2,2'-bpy = 2,2'-bipyridine, 4,4'-dmb = 4,4'-dimethyl-2,2'-bipyridine, 5,5'-dmb = 5,5'-dimethyl-2,2'-bipyridine and 4,4'-dtbb = 4,4'-di-tert-butyl-2,2'-bipyridine. Crystallographic studies show that compound 1 has a 1D structure propagating along the crystallographic b-axis; the Cd ion in 1 is six-coordinated with a distorted-octahedral coordination sphere. Compound 2 has two crystallographic different Cd ions and both are six-coordinated with a distorted-octahedral coordination sphere. Compound 3 exhibits a seven-coordinated Cd ion having a distinctive distorted-monocapped trigonal prismatic geometry. In compound 4, the Cd ion is also seven-coordinated in a distorted monocapped octahedral geometry. Compounds 2, 3 and 4 possess rhombic-shaped dinuclear units (Cd 2 O 2 ) as nodes to generate larger cycles made up of four dinuclear units, a Cd 4 motif, bridged by four 1,4-chdc ligands, accomplishing, thus, 2D structures. Remarkably, in compound 4 the 1,4-chdc ligand conformation changes to the equatorial, equatorial trans, unlike the other compounds where the bridging ligand conformation is the more typical equatorial, axial cis. The solid state luminescence properties of 1-4 were investigated; polymers 3 and 4 exhibited a strong blue emission (λ em = 410-414 nm) compared to 1 and 2; structure-related photoluminescence is attributed to the degree of hydration of the compounds. Furthermore, Cd-polymer 3 suspended in acetone allows the fluorescence selective sensing of acetonitrile over common organic solvents such as alcohols and DMF, based on turn-on fluorescence intensity with a limit of 53 μmol L -1 .

Positivity, Grassmannian geometry and simplex-like structures of scattering amplitudes

NASA Astrophysics Data System (ADS)

Rao, Junjie

2017-12-01

This article revisits and elaborates the significant role of positive geometry of momentum twistor Grassmannian for planar N=4 SYM scattering amplitudes. First we establish the fundamentals of positive Grassmannian geometry for tree amplitudes, including the ubiquitous Plücker coordinates and the representation of reduced Grassmannian geometry. Then we formulate this subject, without making reference to on-shell diagrams and decorated permutations, around these four major facets: 1. Deriving the tree and 1-loop BCFW recursion relations solely from positivity, after introducing the simple building blocks called positive components for a positive matrix. 2. Applying Grassmannian geometry and Plücker coordinates to determine the signs of N2MHV homological identities, which interconnect various Yangian invariants. It reveals that most of the signs are in fact the secret incarnation of the simple 6-term NMHV identity. 3. Deriving the stacking positivity relation, which is powerful for parameterizing matrix representatives in terms of positive variables in the d log form. It will be used with the reduced Grassmannian geometry representation to produce the positive matrix of a given geometric configuration, which is an independent approach besides the combinatoric way involving a sequence of BCFW bridges. 4. Introducing an elegant and highly refined formalism of BCFW recursion relation for tree amplitudes, which reveals its two-fold simplex-like structures. First, the BCFW contour in terms of (reduced) Grassmannian geometry representatives is delicately dissected into a triangle-shape sum, as only a small fraction of the sum needs to be explicitly identified. Second, this fraction can be further dissected, according to different growing modes with corresponding growing parameters. The growing modes possess the shapes of solid simplices of various dimensions, with which infinite number of BCFW cells can be entirely captured by the characteristic objects called fully-spanning cells. We find that for a given k, beyond n =4 k+1 there is no more new fully-spanning cell, which signifies the essential termination of the recursive growth of BCFW cells. As n increases beyond the termination point, the BCFW contour simply replicates itself according to the simplex-like patterns, which enables us to master all BCFW cells once for all without actually identifying most of them.

Drift Wave Simulation in Toroidal Geometry.

NASA Astrophysics Data System (ADS)

Lebrun, Maurice Joseph, III

1988-12-01

The drift wave, a general category of plasma behavior arising from a plasma inhomogeneity, is studied using the particle simulation method. In slab geometry, the drift wave (or universal mode) is stabilized by any finite amount of magnetic shear. In toroidal geometry, however, the coupling of the poloidal harmonics gives rise to a new branch of drift wave eigenmodes called the toroidicity -induced mode, which is predicted to be unstable in some regimes. The drift wave in a toroidal system is intrinsically three-dimensional, and is sensitive to the handling of the parallel electron dynamics, the (nearly) perpendicular wave dynamics, and the radial variation of magnetic field vector (shear). A simulation study must therefore be kinetic in nature, motivating the extension of particle simulation techniques to complex geometries. From this effort a three dimensional particle code in a toroidal coordinate system has been developed and applied to the toroidal drift wave problem. The code uses an (r,theta,phi) -type coordinate system, and a nonuniform radial grid that increases resolution near the mode-rational surfaces. Full ion dynamics and electron guiding center dynamics are employed. Further, the algorithm incorporates a straightforward limiting process to cylindrical geometry and slab geometry, enabling comparison to the theoretical results in these regimes. Simulations of the density-driven modes in toroidal geometry retain a single toroidal mode number (n = 9). In this regime, the poloidal harmonics are expected to be strongly coupled, giving rise to the marginally unstable toroidicity-induced drift mode. Analysis of the simulation data reveals a strong, low-frequency response that peaks near each mode rational surface. Further, the characteristic oscillation frequencies persist from one mode rational surface to the next, which identifies them as multiple harmonics of the toroidicity-induced mode. The lowest harmonic occurs at a frequency of omega/ omega^{*} ~ 0.26, which is reasonably close to the prediction of linear theory. Interferogram analysis of these modes indicates a "ballooning" structure toward the outside of the torus. The amplitude of the potential is observed to grow exponentially for the m = 8 through m = 10 poloidal mode numbers, with a growth rate of approximately gamma/omega ^{*} ~ 0.075. Saturation occurs at time t ~ 1000 Omega_sp{i}{-1}, and may be caused by quasilinear flattening of the density profile.

A basis for the analysis of surface geometry of spiral bevel gears

NASA Technical Reports Server (NTRS)

Huston, R. L.; Coy, J. J.

1983-01-01

Geometrical procedures helpful in the fundamental studies of the surface geometry of spiral bevel gears are summarized. These procedures are based upon: (1) fundamental gear geometry and kinematics as exposited by Buckingham, et al; (2) formulas developed from differential geometry; and (3) geometrical concepts developed in recent papers and reports on spiral bevel gear surface geometry. Procedures which characterize the geometry so that the surface parametric equations, the principal radii of curvature, and the meshing kinematics are systematically determined are emphasized. Initially, the focus in on theoretical, logarithmic spiral bevel gears as defined by Buckingham. The gears, however, are difficult to fabricate and are sometimes considered to be too straight. Circular-cut spiral bevel gears are an alternative to this. Surface characteristics of crown circular cut gears are analyzed.

Coupled parametric design of flow control and duct shape

NASA Technical Reports Server (NTRS)

Florea, Razvan (Inventor); Bertuccioli, Luca (Inventor)

2009-01-01

A method for designing gas turbine engine components using a coupled parametric analysis of part geometry and flow control is disclosed. Included are the steps of parametrically defining the geometry of the duct wall shape, parametrically defining one or more flow control actuators in the duct wall, measuring a plurality of performance parameters or metrics (e.g., flow characteristics) of the duct and comparing the results of the measurement with desired or target parameters, and selecting the optimal duct geometry and flow control for at least a portion of the duct, the selection process including evaluating the plurality of performance metrics in a pareto analysis. The use of this method in the design of inter-turbine transition ducts, serpentine ducts, inlets, diffusers, and similar components provides a design which reduces pressure losses and flow profile distortions.

Representing Simple Geometry Types in NetCDF-CF

NASA Astrophysics Data System (ADS)

Blodgett, D. L.; Koziol, B. W.; Whiteaker, T. L.; Simons, R.

2016-12-01

The Climate and Forecast (CF) metadata convention is well-suited for representing gridded and point-based observational datasets. However, CF currently has no accepted mechanism for representing simple geometry types such as lines and polygons. Lack of support for simple geometries within CF has unintentionally excluded a broad set of geoscientific data types from NetCDF-CF data encodings. For example, hydrologic datasets often contain polygon watershed catchments and polyline stream reaches in addition to point sampling stations and water management infrastructure. The latter has an associated CF specification. In the interest of supporting all simple geometry types within CF, a working group was formed following an EarthCube workshop on Advancing NetCDF-CF [1] to draft a CF specification for simple geometries: points, lines, polygons, and their associated multi-geometry representations [2]. The draft also includes parametric geometry types such as circles and ellipses. This presentation will provide an overview of the scope and content of the proposed specification focusing on mechanisms for representing coordinate arrays using variable length or continuous ragged arrays, capturing multi-geometries, and accounting for type-specific geometry artifacts such as polygon holes/interiors, node ordering, etc. The concepts contained in the specification proposal will be described with a use case representing streamflow in rivers and evapotranspiration from HUC12 watersheds. We will also introduce Python and R reference implementations developed alongside the technical specification. These in-development, open source Python and R libraries convert between commonly used GIS software objects (i.e. GEOS-based primitives) and their associated simple geometry CF representation. [1] http://www.unidata.ucar.edu/events/2016CFWorkshop/[2] https://github.com/bekozi/netCDF-CF-simple-geometry

Unraveling halide hydration: A high dilution approach.

PubMed

Migliorati, Valentina; Sessa, Francesco; Aquilanti, Giuliana; D'Angelo, Paola

2014-07-28

The hydration properties of halide aqua ions have been investigated combining classical Molecular Dynamics (MD) with Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy. Three halide-water interaction potentials recently developed [M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144104 (2011)], along with three plausible choices for the value of the absolute hydration free energy of the proton (ΔG [minus sign in circle symbol]hyd[H+]), have been checked for their capability to properly describe the structural properties of halide aqueous solutions, by comparing the MD structural results with EXAFS experimental data. A very good agreement between theory and experiment has been obtained with one parameter set, namely LE, thus strengthening preliminary evidences for a ΔG [minus sign in circle symbol]hyd[H] value of -1100 kJ mol(-1) [M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144104 (2011)]. The Cl(-), Br(-), and I(-) ions have been found to form an unstructured and disordered first hydration shell in aqueous solution, with a broad distribution of instantaneous coordination numbers. Conversely, the F(-) ion shows more ordered and defined first solvation shell, with only two statistically relevant coordination geometries (six and sevenfold complexes). Our thorough investigation on the effect of halide ions on the microscopic structure of water highlights that the perturbation induced by the Cl(-), Br(-), and I(-) ions does not extend beyond the ion first hydration shell, and the structure of water in the F(-) second shell is also substantially unaffected by the ion.

Swept Mechanism of Micro-Milling Tool Geometry Effect on Machined Oxygen Free High Conductivity Copper (OFHC) Surface Roughness

PubMed Central

Shi, Zhenyu; Liu, Zhanqiang; Li, Yuchao; Qiao, Yang

2017-01-01

Cutting tool geometry should be very much considered in micro-cutting because it has a significant effect on the topography and accuracy of the machined surface, particularly considering the uncut chip thickness is comparable to the cutting edge radius. The objective of this paper was to clarify the influence of the mechanism of the cutting tool geometry on the surface topography in the micro-milling process. Four different cutting tools including two two-fluted end milling tools with different helix angles of 15° and 30° cutting tools, as well as two three-fluted end milling tools with different helix angles of 15° and 30° were investigated by combining theoretical modeling analysis with experimental research. The tool geometry was mathematically modeled through coordinate translation and transformation to make all three cutting edges at the cutting tool tip into the same coordinate system. Swept mechanisms, minimum uncut chip thickness, and cutting tool run-out were considered on modeling surface roughness parameters (the height of surface roughness Rz and average surface roughness Ra) based on the established mathematical model. A set of cutting experiments was carried out using four different shaped cutting tools. It was found that the sweeping volume of the cutting tool increases with the decrease of both the cutting tool helix angle and the flute number. Great coarse machined surface roughness and more non-uniform surface topography are generated when the sweeping volume increases. The outcome of this research should bring about new methodologies for micro-end milling tool design and manufacturing. The machined surface roughness can be improved by appropriately selecting the tool geometrical parameters. PMID:28772479

Encapsulated Annealing: Enhancing the Plasmon Quality Factor in Lithographically–Defined Nanostructures

PubMed Central

Bosman, Michel; Zhang, Lei; Duan, Huigao; Tan, Shu Fen; Nijhuis, Christian A.; Qiu, Cheng–Wei; Yang, Joel K. W.

2014-01-01

Lithography provides the precision to pattern large arrays of metallic nanostructures with varying geometries, enabling systematic studies and discoveries of new phenomena in plasmonics. However, surface plasmon resonances experience more damping in lithographically–defined structures than in chemically–synthesized nanoparticles of comparable geometries. Grain boundaries, surface roughness, substrate effects, and adhesion layers have been reported as causes of plasmon damping, but it is difficult to isolate these effects. Using monochromated electron energy–loss spectroscopy (EELS) and numerical analysis, we demonstrate an experimental technique that allows the study of these effects individually, to significantly reduce the plasmon damping in lithographically–defined structures. We introduce a method of encapsulated annealing that preserves the shape of polycrystalline gold nanostructures, while their grain-boundary density is reduced. We demonstrate enhanced Q–factors in lithographically–defined nanostructures, with intrinsic damping that matches the theoretical Drude damping limit. PMID:24986023

A method for determining spiral-bevel gear tooth geometry for finite element analysis

NASA Technical Reports Server (NTRS)

Handschuh, Robert F.; Litvin, Faydor L.

1991-01-01

An analytical method was developed to determine gear tooth surface coordinates of face-milled spiral bevel gears. The method uses the basic gear design parameters in conjunction with the kinematical aspects of spiral bevel gear manufacturing machinery. A computer program, SURFACE, was developed. The computer program calculates the surface coordinates and outputs 3-D model data that can be used for finite element analysis. Development of the modeling method and an example case are presented. This analysis method could also find application for gear inspection and near-net-shape gear forging die design.

Hexakis(N,N-dimethyl­formamide-κO)cobalt(II) bis­(perchlorate)

PubMed Central

Eissmann, Frank; Böhle, Tony; Mertens, Florian O. R. L.; Weber, Edwin

2010-01-01

The asymmetric unit of the title complex, [Co(DMF)6](ClO4)2 (DMF = N,N-dimethyl­formamide, C3H7NO), consists of two half complex cations with the Co2+ metal ions located on centers of inversion and two perchlorate anions. In the crystal packing, each Co2+ ion is coordinated by six mol­ecules of DMF in a slightly distorted octa­hedral geometry. The crystal structure is mainly stabilized by coordinative, ionic and C—H⋯O hydrogen-bonding inter­actions. PMID:21580225

Poly[[[μ3-N′-(carboxymethyl)ethylene­di­amine-N,N,N′-triacetato]dysprosium(III)] trihydrate

PubMed Central

Zhuang, Xiaomei; Long, Qingping; Wang, Jun

2010-01-01

In the title coordination polymer, {[Dy(C10H13N2O8)]·3H2O}n, the dysprosium(III) ion is coordinated by two N atoms and six O atoms from three different (carb­oxy­meth­yl)ethyl­ene­diamine­triacetate ligands in a distorted square-anti­prismatic geometry. The ligands connect the metal atoms, forming layers parallel to the ab plane. O—H⋯O hydrogen bonds further assemble adjacent layers into a three-dimensional supra­molecular network. PMID:21588859

Arcmancer: Geodesics and polarized radiative transfer library

NASA Astrophysics Data System (ADS)

Pihajoki, Pauli; Mannerkoski, Matias; Nättilä, Joonas; Johansson, Peter H.

2018-05-01

Arcmancer computes geodesics and performs polarized radiative transfer in user-specified spacetimes. The library supports Riemannian and semi-Riemannian spaces of any dimension and metric; it also supports multiple simultaneous coordinate charts, embedded geometric shapes, local coordinate systems, and automatic parallel propagation. Arcmancer can be used to solve various problems in numerical geometry, such as solving the curve equation of motion using adaptive integration with configurable tolerances and differential equations along precomputed curves. It also provides support for curves with an arbitrary acceleration term and generic tools for generating ray initial conditions and performing parallel computation over the image, among other tools.

Engineering the oxygen coordination in digital superlattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cook, Seyoung; Andersen, Tassie K.; Hong, Hawoong

The oxygen sublattice in the complex oxides is typically composed of corner-shared polyhedra, with transition metals at their centers. The electronic and chemical properties of the oxide depend on the type and geometric arrangement of these polyhedra, which can be controlled through epitaxial synthesis. Here, we use oxide molecular beam epitaxy to create SrCoOx:SrTiO3 superlattices with tunable oxygen coordination environments and sublattice geometries. Using soft X-ray spectroscopy, we find that the chemical state of Co can be varied with the polyhedral arrangement, demonstrating a new strategy for achieving unique electronic properties in the transition metal oxides.

Metal complexes of diisopropylthiourea: synthesis, characterization and antibacterial studies.

PubMed

Ajibade, Peter A; Zulu, Nonkululeko H

2011-01-01

Co(II), Cu(II), Zn(II) and Fe(III) complexes of diisopropylthiourea have been synthesized and characterized by elemental analyses, molar conductivity, magnetic susceptibility, FTIR and electronic spectroscopy. The compounds are non-electrolytes in solution and spectroscopic data of the complexes are consistent with 4-coordinate geometry for the metal(II) complexes and six coordinate octahedral for Fe(III) complex. The complexes were screened for their antibacterial activities against six bacteria: Escherichia coli, Pseudomonas auriginosa, Klebsiella pneumoniae, Bacillus cereus, Staphylococcus aureus and Bacillus pumilus. The complexes showed varied antibacterial activities and their minimum inhibitory concentrations (MICs) were determined.

Bis(2,4-dibromo-6-formyl­phenolato-κ2 O,O′)copper(II)

PubMed Central

Li, Guang Zhao; Zhang, Shu Hua; Liu, Zheng

2008-01-01

In the title compound, [Cu(C7H3Br2O2)2], the CuII atom, which lies on an inversion centre, is coordinated by four O atoms from two chelating bidentate 2,4-dibromo-6-formyl­phenolate ligands in a slightly distorted square-planar coordination geometry. In the crystal structure, short inter­molecular Br⋯Br [3.516 (4) and 3.653 (4) Å] and Cu⋯Br [3.255 (1) Å] contacts together with C—H⋯O hydrogen bonds generate a three-dimensional network. PMID:21200624

Understanding chemical binding using the Berlin function and the reaction force

NASA Astrophysics Data System (ADS)

Chakraborty, Debajit; Cárdenas, Carlos; Echegaray, Eleonora; Toro-Labbe, Alejandro; Ayers, Paul W.

2012-06-01

We use the derivative of the electron density with respect to the reaction coordinate, interpreted through the Berlin binding function, to identify portions of the reaction path where chemical bonds are breaking and forming. The results agree with the conventional description for SN2 reactions, but they are much more general and can be used to elucidate other types of reactions also. Our analysis offers support for, and detailed information about, the use of the reaction force profile to separate the reaction coordinates into intervals, each with characteristic extents of geometry change and electronic rearrangement.

Vapochromic behavior of MOF for selective sensing of ethanol

NASA Astrophysics Data System (ADS)

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.

Connes distance function on fuzzy sphere and the connection between geometry and statistics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Devi, Yendrembam Chaoba, E-mail: chaoba@bose.res.in; Chakraborty, Biswajit, E-mail: biswajit@bose.res.in; Prajapat, Shivraj, E-mail: shraprajapat@gmail.com

An algorithm to compute Connes spectral distance, adaptable to the Hilbert-Schmidt operatorial formulation of non-commutative quantum mechanics, was developed earlier by introducing the appropriate spectral triple and used to compute infinitesimal distances in the Moyal plane, revealing a deep connection between geometry and statistics. In this paper, using the same algorithm, the Connes spectral distance has been calculated in the Hilbert-Schmidt operatorial formulation for the fuzzy sphere whose spatial coordinates satisfy the su(2) algebra. This has been computed for both the discrete and the Perelemov’s SU(2) coherent state. Here also, we get a connection between geometry and statistics which ismore » shown by computing the infinitesimal distance between mixed states on the quantum Hilbert space of a particular fuzzy sphere, indexed by n ∈ ℤ/2.« less

Solving Partial Differential Equations on Overlapping Grids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Henshaw, W D

2008-09-22

We discuss the solution of partial differential equations (PDEs) on overlapping grids. This is a powerful technique for efficiently solving problems in complex, possibly moving, geometry. An overlapping grid consists of a set of structured grids that overlap and cover the computational domain. By allowing the grids to overlap, grids for complex geometries can be more easily constructed. The overlapping grid approach can also be used to remove coordinate singularities by, for example, covering a sphere with two or more patches. We describe the application of the overlapping grid approach to a variety of different problems. These include the solutionmore » of incompressible fluid flows with moving and deforming geometry, the solution of high-speed compressible reactive flow with rigid bodies using adaptive mesh refinement (AMR), and the solution of the time-domain Maxwell's equations of electromagnetism.« less

Do rivers really obey power-laws? Using continuous high resolution measurements to define bankfull channel and evaluate downstream hydraulic-scaling over large changes in drainage area

NASA Astrophysics Data System (ADS)

Scher, C.; Tennant, C.; Larsen, L.; Bellugi, D. G.

2016-12-01

Advances in remote-sensing technology allow for cost-effective, accurate, high-resolution mapping of river-channel topography and shallow aquatic bathymetry over large spatial scales. A combination of near-infrared and green spectra airborne laser swath mapping was used to map river channel bathymetry and watershed geometry over 90+ river-kilometers (75-1175 km2) of the Greys River in Wyoming. The day of flight wetted channel was identified from green LiDAR returns, and more than 1800 valley-bottom cross-sections were extracted at regular 50-m intervals. The bankfull channel geometry was identified using a "watershed-based" algorithm that incrementally filled local minima to a "spill" point, thereby constraining areas of local convergence and delineating all the potential channels along the cross-section for each distinct "spill stage." Multiple potential channels in alluvial floodplains and lack of clearly defined channel banks in bedrock reaches challenge identification of the bankfull channel based on topology alone. Here we combine a variety of topological measures, geometrical considerations, and stage levels to define a stage-dependent bankfull channel geometry, and compare the results with day of flight wetted channel data. Initial results suggest that channel hydraulic geometry and basin hydrology power-law scaling may not accurately capture downstream channel adjustments for rivers draining complex mountain topography.

Use of surface-geophysical methods to assess riverbed scour at bridge piers

USGS Publications Warehouse

Gorin, S.R.; Haeni, F.P.

1989-01-01

A ground-penetrating-radar system, and three seismic systems--color fathometer, tuned transducer, and black-and-white fathometer--were used to evaluate river-bed scour at the Charter Oak, Founder 's and Bulkeley Bridges in Hartford, Connecticut. Cross-sections of the channel and some lateral sections were run at each bridge in June and July 1987, and significant scour at piers supporting each of these bridges was recorded. Each of the four geophysical systems proved to have advantages and limitations. The ground penetrating radar system used single and dual 80 megahertz antennae floating in the water to transmit and receive the signal. The method was successful in water less than 25 ft deep, and in resistive earth materials. The geometry of existing scour holes and the extent of post-scour sedimentation were clearly defined. The color fathometer, operating at a signal frequency of 20 kilohertz, delineated existing scour-hole geometry, detected infilling of scour holes, and provided qualitative information about the physical properties of sediments. The tuned transducer, operating at a signal frequency of 14 kilohertz, defined scour-hole geometry and the extent of post-scour sediment deposition. Both of these systems were effective in water greater than 5 ft deep. At a signal frequency of 200 kilohertz, the black-and-white fathometer could not penetrate post-scour deposits, but it was useful in defining existing scour-holed geometry in water of any depth. (USGS)

The coupling effects of kinematics and flexibility on the Lagrangian dynamic formulation of open chain deformable links

NASA Technical Reports Server (NTRS)

Changizi, Koorosh

1989-01-01

A nonlinear Lagrangian formulation for the spatial kinematic and dynamic analysis of open chain deformable links consisting of cylindrical joints that connect pairs of flexible links is developed. The special cases of revolute or prismatic joint can also be obtained from the kinematic equations. The kinematic equations are described using a 4x4 matrix method. The configuration of each deformable link in the open loop kinematic chain is identified using a coupled set of relative joint variables, constant geometric parameters, and elastic coordinates. The elastic coordinates define the link deformation with respect to a selected joint coordinate system that is consistent with the kinematic constraints on the boundary of the deformable link. These coordinates can be introduced using approximation techniques such as Rayleigh-Ritz method, finite element technique or any other desired approach. The large relative motion between two neighboring links are defined by a set of joint coordinates which describes the large relative translational and rotational motion between two neighboring joint coordinate systems. The origin of these coordinate systems are rigidly attached to the neighboring links at the joint definition points along the axis of motion.

Three-dimensional geometry of coronal loops inferred by the Principal Component Analysis

NASA Astrophysics Data System (ADS)

Nisticò, Giuseppe; Nakariakov, Valery

We propose a new method for the determination of the three dimensional (3D) shape of coronal loops from stereoscopy. The common approach requires to find a 1D geometric curve, as circumference or ellipse, that best-fits the 3D tie-points which sample the loop shape in a given coordinate system. This can be easily achieved by the Principal Component (PC) analysis. It mainly consists in calculating the eigenvalues and eigenvectors of the covariance matrix of the 3D tie-points: the eigenvalues give a measure of the variability of the distribution of the tie-points, and the corresponding eigenvectors define a new cartesian reference frame directly related to the loop. The eigenvector associated with the smallest eigenvalues defines the normal to the loop plane, while the other two determine the directions of the loop axes: the major axis is related to the largest eigenvalue, and the minor axis with the second one. The magnitude of the axes is directly proportional to the square roots of these eigenvalues. The technique is fast and easily implemented in some examples, returning best-fitting estimations of the loop parameters and 3D reconstruction with a reasonable small number of tie-points. The method is suitable for serial reconstruction of coronal loops in active regions, providing a useful tool for comparison between observations and theoretical magnetic field extrapolations from potential or force-free fields.

Four coordination polymers based on 5-tert-butyl isophthalic acid and rigid bis(imidazol-1yl)benzene linkers: Synthesis, luminescence detection of acetone and optical properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arıcı, Mürsel, E-mail: marici@ogu.edu.tr; Zafer Yeşilel, Okan; Büyükgüngör, Orhan

Four coordination polymers including, [Co(µ-Htbip){sub 2}(µ-dib)]{sub n} (1), [Co(µ-tbip)(µ-dmib){sub 0.5}]{sub n} (2), [Zn{sub 2}(µ-tbip)(µ{sub 3}-tbip)(µ-dmib){sub 1.5}]{sub n} (3) and [Cd(µ{sub 3}-tbip)(µ-dib){sub 0.5} (H{sub 2}O)]{sub n} (4) (tbip: 5-tert-butylisophthalate, dib: 1,4-bis(imidazol-1yl)benzene, dmib: 1,4-bis(imidazol-1yl)-2,5-dimethylbenzene), were hydrothermally synthesized and characterized by elemental analysis, IR spectra, single crystal and powder X-ray diffraction and thermal analysis (TG/DTA). The structural diversity is observed depending on ligands and coordination number of metal centers in the synthesized complexes. The tbip ligand displayed five different coordination modes in its complexes. In 1 and 2, complex 1 is 3D framework with the dia topology while complex 2 has 2D structuremore » with the sql topology depending on coordination geometries of Co ions. Complex 3 is 3D framework with the fsh 4,6-conn topology and complex 4 has 2D 4-connected sql topology. Photoluminescent properties of complex 3 dispersed in various organic solvents were investigated and the results showed that 3 dispersed in methanol could be used as a fluorescent sensor for the detection of acetone. Moreover, thermal and optical properties of the complexes were also studied. - Graphical abstract: Four coordination polymers were hydrothermally synthesized and characterized by various techniques. The complexes showed the structural diversity depending on ligands and coordination number of metal centers. The tbip ligand displayed four different coordination modes in its complexes. In 1 and 2, complexes 1 and 2 are 3D and 2D structures with the dia and sql topologies depending on coordination geometries of Co ions, respectively. Complexes 3 and 4 are 3D and 2D structures with the fsh 4,6-conn and sql topology, respectively. Photoluminescent properties of complex 3 dispersed in various organic solvents were investigated and the results showed that 3 dispersed in methanol could be used as a fluorescent sensor for the detection of acetone. Moreover, thermal and optical properties of the complexes were also studied. - Highlights: • Four new 2D and 3D coordination polymers with 5-tert-butyl isophthalic acid and rigid bis(imidazol-1yl)benzene linkers. • The structural diversity depending on ligands and coordination number of metal centers. • Fluorescent sensor for the detection of acetone.« less

Power Block Geometry Applied to the Building of Power Electronics Converters

ERIC Educational Resources Information Center

dos Santos, E. C., Jr.; da Silva, E. R. C.

2013-01-01

This paper proposes a new methodology, Power Block Geometry (PBG), for the presentation of power electronics topologies that process ac voltage. PBG's strategy uses formal methods based on a geometrical representation with particular rules and defines a universe with axioms and conjectures to establish a formation law. It allows power…

Finsler geometry of nonlinear elastic solids with internal structure

NASA Astrophysics Data System (ADS)

Clayton, J. D.

2017-02-01

Concepts from Finsler differential geometry are applied towards a theory of deformable continua with internal structure. The general theory accounts for finite deformation, nonlinear elasticity, and various kinds of structural features in a solid body. The general kinematic structure of the theory includes macroscopic and microscopic displacement fields-i.e., a multiscale representation-whereby the latter are represented mathematically by the director vector of pseudo-Finsler space, not necessarily of unit magnitude. A physically appropriate fundamental (metric) tensor is introduced, leading to affine and nonlinear connections. A deformation gradient tensor is defined via differentiation of the macroscopic motion field, and another metric indicative of strain in the body is a function of this gradient. A total energy functional of strain, referential microscopic coordinates, and horizontal covariant derivatives of the latter is introduced. Variational methods are applied to derive Euler-Lagrange equations and Neumann boundary conditions. The theory is shown to encompass existing continuum physics models such as micromorphic, micropolar, strain gradient, phase field, and conventional nonlinear elasticity models, and it can reduce to such models when certain assumptions on geometry, kinematics, and energy functionals are imposed. The theory is applied to analyze two physical problems in crystalline solids: shear localization/fracture in a two-dimensional body and cavitation in a spherical body. In these examples, a conformal or Weyl-type transformation of the fundamental tensor enables a description of dilatation associated, respectively, with cleavage surface roughness and nucleation of voids or vacancies. For the shear localization problem, the Finsler theory is able to accurately reproduce the surface energy of Griffith's fracture mechanics, and it predicts dilatation-induced toughening as observed in experiments on brittle crystals. For the cavitation problem, the Finsler theory is able to accurately reproduce the vacancy formation energy at a nanoscale resolution, and various solutions describe localized cavitation at the core of the body and/or distributed dilatation and softening associated with amorphization as observed in atomic simulations, with relative stability of solutions depending on the regularization length.

Simultaneous multi-headed imager geometry calibration method

DOEpatents

Tran, Vi-Hoa [Newport News, VA; Meikle, Steven Richard [Penshurst, AU; Smith, Mark Frederick [Yorktown, VA

2008-02-19

A method for calibrating multi-headed high sensitivity and high spatial resolution dynamic imaging systems, especially those useful in the acquisition of tomographic images of small animals. The method of the present invention comprises: simultaneously calibrating two or more detectors to the same coordinate system; and functionally correcting for unwanted detector movement due to gantry flexing.

Relationship between radial compressive modulus of elasticity and shear modulus of wood

Treesearch

Jen Y. Liu; Robert J. Ross

2005-01-01

Wood properties in transverse compression are difficult to determine because of such factors as anatomical complexity, specimen geometry, and loading conditions. The mechanical properties of wood, considered as an anisotropic or orthotropic material, are related by certain tensor transformation rules when the reference coordinate system changes its orientation. In this...

Air Vehicle Integrated and Technology Research (AVIATR). Task Order 0027: Lighter Than Air (LTA) and Hybrid Aircraft Concept Assessment Tool Development

DTIC Science & Technology

2014-01-01

airships , was taken into consideration when checking cross section dimensions. The top speed chosen to size the engines was 84 knots. The maximum...paramount to understanding the structural design. Engine choice is also critical since long duration missions, typical for airships , heavily...geometry input pages. This may serve as a starting point for a new airship . • Layout is used to define engine , fin and gondola geometry. • Geometry 1

Toxicity, Spectroscopic Characterization and Electrochemical Behaviour of New Macrocclic Complexes of Lead(II) and Palladium(II) Metals

PubMed Central

Bansal, Anil; Singh, Randhir

2000-01-01

Tetraazamacrocyclie complexes of lead and palladium have been synthesized by the template process using the bis(benzil)ethylenediamine precursor. The tetradentate macrocycle (maL) reacts with PbCl2, PdCl2 and different diamines in a 1:1:1 molar ratio in methanol to give several solid complexes of the types [Pb(maL)(R)Cl2] and [Pd(maL)(R)]Cl2 (where R = 2,6-diaminopyridine or 1,2-phenylenediamine). The macrocycle and its metal complexes have been characterized by elemental analysis, molecular weight determinations, molar conductivity, IR, 1H NMR, 13C NMR, electronic, mass and electrochemical studies. The macrocyclic ligand coordinates through the four azomethine nitrogen atoms which are bridged by benzil moieties. IR spectra suggest that the pyridine nitrogen is not coordinating. The palladium complexes exhibit tetracoordinated square-planar geometry, whereas a hexacoordinated octahedral geometry is suggested for lead complexes. The macrocycle along with its complexes have been screened in vitro against a number of pathogenic fungi and bacteria to assess their growth inhibiting potential. PMID:18475947

Synthesis, structural, optical and anti-rheumatic activity of metal complexes derived from (E)-2-amino-N-(1-(2-aminophenyl)ethylidene)benzohydrazide (2-AAB) with Ru(III), Pd(II) and Zr(IV)

NASA Astrophysics Data System (ADS)

Hosny, Nasser Mohammed; Sherif, Yousery E.

2015-02-01

Three new metal complexes derived from Pd(II), Ru(III) and Zr(IV) with (E)-2-amino-N-(1-(2-aminophenyl)ethylidene)benzohydrazide (2-AAB) have been synthesized. The isolated complexes were characterized by elemental analyses, FT-IR, UV-Vis, ES-MS, 1H NMR, XRD, thermal analyses (TGA and DTA) and conductance. The morphology and the particle size were determined by transmittance electron microscope (TEM). The results showed that, the ligand coordinates to Pd(II) in the enol form, while it coordinates to Ru(III) and Zr(IV) in the keto form. A square planar geometry is suggested for Pd(II) complex and octahedral geometries are suggested for Ru(III) and Zr(IV) complexes. The optical band gaps of the isolated complexes were measured and indicated the semi-conductivity nature of the complexes. The anti-inflammatory and analgesic activities of the ligand and its complexes showed that, Ru(III) complex has higher effect than the well known drug "meloxicam".

A proposal for adopting a standard coordinate system for defining atmospheric nomenclature for the giant planets

NASA Technical Reports Server (NTRS)

Beebe, R.

1986-01-01

Although the albedo of specific belts and zones varies as a function of time, there is evidence that wind maxima may be fixed in latitude. Before considering a standard notation for wind jets, it is necessary to establish a coordinate system within which the nomenclature would be defined. Traditionally, the BAA has used planetographic latitudes; however, this system is based not only on an accurate determination of the polar diameter but also on the assumption that the equipotential surfaces can be represented by biaxial ellipsoids. The International Astronomical Union strives to adopt unambiguous nomenclature that will be universally acceptable. It is proposed that planetocentric coordinates be utilized and that a standardized value of the ratio of the polar diameter to the equatorial diameter be established for each planet to facilitate transformation into planetographic coordinates.

Performance Analysis of the Automotive TEG with Respect to the Geometry of the Modules

NASA Astrophysics Data System (ADS)

Yu, C. G.; Zheng, S. J.; Deng, Y. D.; Su, C. Q.; Wang, Y. P.

2017-05-01

Recently there has been increasing interest in applying thermoelectric technology to recover waste heat in automotive exhaust gas. Due to the limited space in the vehicle, it's meaningful to improve the TEG (thermoelectric generator) performance by optimizing the module geometry. This paper analyzes the performance of bismuth telluride modules for two criteria (power density and power output per area), and researches the relationship between the performance and the geometry of the modules. A geometry factor is defined for the thermoelectric element to describe the module geometry, and a mathematical model is set up to study the effects of the module geometry on its performance. It has been found out that the optimal geometry factors for maximum output power, power density and power output per unit area are different, and the value of the optimal geometry factors will be affected by the volume of the thermoelectric material and the thermal input. The results can be referred to as the basis for optimizing the performance of the thermoelectric modules.

Electronic Structure and Bonding in Transition Metal Inorganic and Organometallic Complexes: New Basis Sets, Linear Semibridging Carbonyls and Thiocarbonyls, and Oxidative Addition of Molecular Hydrogen to Square - Iridium Complexes.

NASA Astrophysics Data System (ADS)

Sargent, Andrew Landman

Approximate molecular orbital and ab initio quantum chemical techniques are used to investigate the electronic structure, bonding and reactivity of several transition metal inorganic and organometallic complexes. Modest-sized basis sets are developed for the second-row transition metal atoms and are designed for use in geometry optimizations of inorganic and organometallic complexes incorporating these atoms. The basis sets produce optimized equilibrium geometries which are slightly better than those produced with standard 3-21G basis sets, and which are significantly better than those produced with effective core potential basis sets. Linear semibridging carbonyl ligands in heterobimetallic complexes which contain a coordinatively unsaturated late transition metal center are found to accept electron density from, rather than donate electron density to, these centers. Only when the secondary metal center is a coordinatively unsaturated early transition metal center does the semibridging ligand donate electron density to this center. Large holes in the d shell around the metal center are more prominent and prevalent in early than in late transition metal centers, and the importance of filling in these holes outweighs the importance of mitigating the charge imbalance due to the dative metal-metal interaction. Semibridging thiocarbonyl ligands are more effective donors of electron density than the carbonyl ligands since the occupied donor orbitals of pi symmetry are higher in energy. The stereoselectivity of H_2 addition to d^8 square-planar transition metal complexes is controlled by the interactions between the ligands in the plane of addition and the concentrations of electronic charge around the metal center as the complex evolves from a four-coordinate to a six-coordinate species. Electron -withdrawing ligands help stabilize the five-coordinate species while strong electron donor ligands contribute only to the destabilizing repulsive interactions. The relative thermodynamic stabilities of the final complexes can be predicted based on the relative orientations of the strongest sigma-donor ligands.

Covalency in the f element-chalcogen bond. computational studies of M[N(EPR2)2]3 (M = La, Ce, Pr, Pm, Eu, U, Np, Pu, Am, Cm; E = O, S, Se, Te; R = H, (i)Pr, Ph).

PubMed

Ingram, Kieran I M; Tassell, Matthew J; Gaunt, Andrew J; Kaltsoyannis, Nikolas

2008-09-01

The geometric and electronic structures of the title complexes have been studied using scalar relativistic, gradient-corrected density functional theory. Extension of our previous work on six-coordinate M[N(EPH 2) 2] 3 (M = La, Ce, U, Pu; E = O, S, Se, Te), models for the experimentally characterized M[N(EP (i)Pr 2) 2] 3, yields converged geometries for all of the other 4f and 5f metals studied and for all four group 16 elements. By contrast, converged geometries for nine-coordinate M[N(EPPh 2) 2] 3 are obtained only for E = S and Se. Comparison of the electronic structures of six- and nine-coordinate M[N(EPH 2) 2] 3 suggests that coordination of the N atoms produces only minor changes in the metal-chalcogen interactions. Six-coordinate Eu[N(EPH 2) 2] 3 and Am[N(EPH 2) 2] 3 with the heavier group 16 donors display geometric and electronic properties rather different from those of the other members of the 4f and 5f series, in particular, longer than expected Eu-E and Am-E bond lengths, smaller reductions in charge difference between M and E down group 16, and larger f populations. The latter are interpreted not as evidence of f-based metal-ligand covalency but rather as being indicative of ionic metal centers closer to M (II) than M (III). The Cm complexes are found to be very ionic, with very metal-localized f orbitals and Cm (III) centers. The implications of the results for the separation of the minor actinides from nuclear wastes are discussed, as is the validity of using La (III)/U (III) comparisons as models for minor actinide/Eu systems.

Forebody and afterbody solutions of the Navier-Stokes equations for supersonic flow over blunt bodies in a generalized orthogonal coordinate system

NASA Technical Reports Server (NTRS)

Gnoffo, P. A.

1978-01-01

A coordinate transformation, which can approximate many different two-dimensional and axisymmetric body shapes with an analytic function, is used as a basis for solving the Navier-Stokes equations for the purpose of predicting 0 deg angle of attack supersonic flow fields. The transformation defines a curvilinear, orthogonal coordinate system in which coordinate lines are perpendicular to the body and the body is defined by one coordinate line. This system is mapped in to a rectangular computational domain in which the governing flow field equations are solved numerically. Advantages of this technique are that the specification of boundary conditions are simplified and, most importantly, the entire flow field can be obtained, including flow in the wake. Good agreement has been obtained with experimental data for pressure distributions, density distributions, and heat transfer over spheres and cylinders in supersonic flow. Approximations to the Viking aeroshell and to a candidate Jupiter probe are presented and flow fields over these shapes are calculated.

The 28-entity IGES test file results using ComputerVision CADDS 4X

NASA Technical Reports Server (NTRS)

Kuan, Anchyi; Shah, Saurin; Smith, Kevin

1987-01-01

The investigation was based on the following steps: (1) Read the 28 Entity IGES (Initial Graphics Exchange Specification) Test File into the CAD data base with the IGES post-processor; (2) Make the modifications to the displayed geometries, which should produce the normalized front view and the drawing entity defined display; (3) Produce the drawing entity defined display of the file as it appears in the CAD system after modification to the geometry; (4) Translate the file back to IGES format using IGES pre-processor; (5) Read the IGES file produced by the pre-processor back into the CAD data base; (6) Produce another drawing entity defined display of the CAD display; and (7) Compare the plots resulting from steps 3 and 6 - they should be identical to each other.

On the stability of a class of isothermal, magnetostatic atmospheres. [in sun

NASA Technical Reports Server (NTRS)

Webb, G. M.; Ko, C. M.

1989-01-01

The stability of a class of isothermal magnetostatic atmospheres with one ignorable coordinate corresponding to a uniform gravitational field in a plane geometry is explored. Special attention is given to the stability of nonpotential equilibria that have the same magnetic field geometry as the potential equilibrium of the solution family. It is found that equilibria in which the source currents for the potential field are buried at large distances below the photospheric base are stable. Also considered is the stability of configurations in which the source currents for the potential field are located at a finite depth below the base.

Classification of journal surfaces using surface topography parameters and software methods to compensate for stylus geometry

NASA Technical Reports Server (NTRS)

Li, C. J.; Devries, W. R.; Ludema, K. C.

1983-01-01

Measurements made with a stylus surface tracer which provides a digitized representation of a surface profile are discussed. Parameters are defined to characterize the height (e.g., RMS roughness, skewness, and kurtosis) and length (e.g., autocorrelation) of the surface topography. These are applied to the characterization of crank shaft journals which were manufactured by different grinding and lopping procedures known to give significant differences in crank shaft bearing life. It was found that three parameters (RMS roughness, skewness, and kurtosis) are necessary to adequately distinguish the character of these surfaces. Every surface specimen has a set of values for these three parameters. They can be regarded as a set coordinate in a space constituted by three characteristics axes. The various journal surfaces can be classified along with the determination of a proper wavelength cutoff (0.25 mm) by using a method of separated subspace. The finite radius of the stylus used for profile tracing gives an inherent measurement error as it passes over the fine structure of the surface. A mathematical model is derived to compensate for this error.

Reference manual for the Thermal Analyst's Help Desk Expert System

NASA Technical Reports Server (NTRS)

Ormsby, Rachel A.

1994-01-01

This document provides technical information and programming guidance for the maintenance and future development of the Thermal Analyst's Help Desk. Help Desk is an expert system that operates within the EXSYSTM expert system shell, and is used to determine first approximations of thermal capacity for spacecraft and instruments. The five analyses supported in Help Desk are: (1) surface area required for a radiating surface, (2) equilibrium temperature of a surface, (3) enclosure temperature and heat loads for a defined position in orbit, (4) enclosure temperature and heat loads over a complete orbit and, (5) selection of appropriate surface properties. The two geometries supported by Help Desk are a single flat plate and a rectangular box enclosure. The technical information includes the mathematical approach and analytical derivations used in the analyses such as: radiation heat balance, view factor calculation, and orbit determination with coordinate transformation. The programming guide for developers describes techniques for enhancement of Help Desk. Examples are provided showing the addition of new features, user interface development and enhancement, and external program interfaces.

Stellar occultation spikes as probes of atmospheric structure and composition. [for Jupiter

NASA Technical Reports Server (NTRS)

Elliot, J. L.; Veverka, J.

1976-01-01

The characteristics of spikes observed in occultation light curves of Beta Scorpii by Jupiter are discussed in terms of the gravity-gradient model. The occultation of Beta Sco by Jupiter on May 13, 1971, is reviewed, and the gravity-gradient model is defined as an isothermal atmosphere of constant composition in which the refractivity is a function only of the radial coordinate from the center of refraction, which is assumed to lie parallel to the local gravity gradient. The derivation of the occultation light curve in terms of the atmosphere, the angular diameter of the occulted star, and the occultation geometry is outlined. It is shown that analysis of the light-curve spikes can yield the He/H2 concentration ratio in a well-mixed atmosphere, information on fine-scale atmospheric structure, high-resolution images of the occulted star, and information on ray crossing. Observational limits are placed on the magnitude of horizontal refractivity gradients, and it is concluded that the spikes are the result of local atmospheric density variations: atmospheric layers, density waves, or turbulence.

Evaluation of concentric left ventricular geometry in humans: evidence for age-related systematic underestimation.

PubMed

de Simone, Giovanni; Daniels, Stephen R; Kimball, Thomas R; Roman, Mary J; Romano, Carmela; Chinali, Marcello; Galderisi, Maurizio; Devereux, Richard B

2005-01-01

There might be limitations in identifying concentric left ventricular (LV) geometry by ratio of diastolic posterior wall thickness (WT(p)) to cavity radius, defined as relative wall thickness (RWT(p)). This study has been designed to evaluate age effects on RWT(p). WT(p), mean of septal thickness and WT(p) (WT(m)), and cavity radius were cross-sectionally evaluated in 766 1- to 85-year-old, normotensive, nonobese subjects and 331 hypertensive Italians (used as a test series). RWT(p) > or =0.43 defined "traditional" concentric LV geometry. The ratios WT(m)/radius (RWT(m)) and RWT(p) increased by 0.005 and 0.006 per year of age in the age stratum up to 17 years and by 0.002 in the older age stratum (18 years or older; all P<0.0001). Thus, RWT(m) and RWT(p) were normalized to average age in both age strata (10 and 46 years) by age-specific regression coefficients. The 90th and 95th percentiles of age-normalized RWT(p) or RWT(m) were 0.40 and 0.42 or 0.41 and 0.43, respectively, in adults and 0.36 and 0.39 or 0.36 and 0.38, respectively in young subjects. In hypertensive subjects, traditional RWT(p) cutoff identified 74 subjects (22%) with concentric LV geometry; by 95th or 90th normal percentiles, normalized RWT(m) identified 112 (34%), or 149 (45%) subjects with concentric LV geometry, and normalized RWT(p) 29% and 39%, respectively (all P<0.0001 versus unadjusted RWT(p)). Thus, prevalence of concentric LV geometry increases with age-normalized RWT. Accordingly, we suggest that concentric LV hypertrophy be defined by coexistence of high LV mass with age-normalized RWT(m) >0.41 or RWT(p) >0.40. Further studies are required to establish prognostic implications of our findings.

Coordination of contractility, adhesion and flow in migrating Physarum amoebae.

PubMed

Lewis, Owen L; Zhang, Shun; Guy, Robert D; del Álamo, Juan C

2015-05-06

This work examines the relationship between spatio-temporal coordination of intracellular flow and traction stress and the speed of amoeboid locomotion of microplasmodia of Physarum polycephalum. We simultaneously perform particle image velocimetry and traction stress microscopy to measure the velocity of cytoplasmic flow and the stresses applied to the substrate by migrating Physarum microamoebae. In parallel, we develop a mathematical model of a motile cell which includes forces from the viscous cytosol, a poro-elastic, contractile cytoskeleton and adhesive interactions with the substrate. Our experiments show that flow and traction stress exhibit back-to-front-directed waves with a distinct phase difference. The model demonstrates that the direction and speed of locomotion are determined by this coordination between contraction, flow and adhesion. Using the model, we identify forms of coordination that generate model predictions consistent with experiments. We demonstrate that this coordination produces near optimal migration speed and is insensitive to heterogeneity in substrate adhesiveness. While it is generally thought that amoeboid motility is robust to changes in extracellular geometry and the nature of extracellular adhesion, our results demonstrate that coordination of adhesive forces is essential to producing robust migration. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

Crystal structure of poly[di­aqua­bis­(μ5-benzene-1,3-di­carboxyl­ato)(N,N-di­methyl­formamide)­cadmium(II)disodium(I)

PubMed Central

Sangsawang, Matimon; Chainok, Kittipong; Wannarit, Nanthawat

2017-01-01

The title compound, [CdNa2(C8H4O4)2(C3H7NO)(H2O)2]n or [CdNa2(1,3-bdc)2(DMF)(H2O)2]n, is a new CdII–NaI heterobimetallic coordination polymer. The asymmetric unit consists of one CdII atom, two NaI atoms, two 1,3-bdc ligands, two coordinated water mol­ecules and one coordinated DMF mol­ecule. The CdII atom exhibits a seven-coordinate geometry, while the NaI atoms can be considered to be penta­coordinate. The metal ions and their symmetry-related equivalents are connected via chelating–bridging carboxyl­ate groups of the 1,3-bdc ligands to generate a three-dimensional framework. In the crystal, there are classical O—H⋯O hydrogen bonds involving the coordinated water mol­ecules and the 1,3-bdc carboxyl­ate groups and π–π stacking between the benzene rings of the 1,3-bdc ligands present within the frameworks. PMID:29152332

Tensor calculus in polar coordinates using Jacobi polynomials

NASA Astrophysics Data System (ADS)

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.

Syntheses, structures and properties of four 3D microporous lanthanide coordination polymers based on 3,5-pyrazoledicarboxylate and oxalate ligands

NASA Astrophysics Data System (ADS)

Song, Juan; Wang, Ji-Jiang; Hu, Huai-Ming; Wu, Qing-Ran; Xie, Juan; Dong, Fa-Xin; Yang, Meng-Lin; Xue, Gang-Lin

2014-04-01

Four three-dimensional lanthanide coordination polymers with reversible structural interconversions, [Ln2(Hpdc)2(C2O4)(H2O)4]n·2nH2O [Ln=Sm (1), Eu (2), Tb (3) and Dy (4)], have been synthesized by hydrothermal reactions of lanthanide nitrates with 3,5-pyrazoledicarboxylic (H3pdc) and oxalic acids. It is noteworthy that there is an in situ reaction in 1, in which H3pdc was decomposed into (ox)2- with Cu(II)-Sm(III) synergistic effect under hydrothermal conditions. These compounds are isostructural and crystallized in the monoclinic P21/c space group. The Ln(III) ions are eight-coordinated with dodecahedron coordination geometry. These polyhedra are linked by oxalate groups to form 1D zigzag chain, which are further connected by 3,5-pyrazoledicarboxylate to extend similar 3D frameworks with channels along c-axis in 1-4. These coordination polymers display the characteristic emission bands of the Ln(III) ions in the solid state and possess good thermal stabilities.

Relativistic time transfer in the vicinity of the Earth and in the solar system

NASA Astrophysics Data System (ADS)

Nelson, Robert A.

2011-08-01

The algorithms for relativistic time transfer in the vicinity of the Earth and in the solar system are derived. The concepts of proper time and coordinate time are distinguished. The coordinate time elapsed during the transport of a clock and the propagation of an electromagnetic signal is analysed in three coordinate systems: an Earth-Centred Inertial (ECI) coordinate system, an Earth-Centred Earth-Fixed (ECEF) coordinate system and a barycentric coordinate system. The timescales of Geocentric Coordinate Time (TCG), Terrestrial Time (TT) and Barycentric Coordinate Time (TCB) are defined and their relationships are discussed. Some numerical examples are provided to illustrate the magnitudes of the effects.

Variable-geometry turbocharger with asymmetric divided volute for engine exhaust gas pulse optimization

DOEpatents

Serres, Nicolas

2010-11-09

A turbine assembly for a variable-geometry turbocharger includes a turbine housing defining a divided volute having first and second scrolls, wherein the first scroll has a substantially smaller volume than the second scroll. The first scroll feeds exhaust gas to a first portion of a turbine wheel upstream of the throat of the wheel, while the second scroll feeds gas to a second portion of the wheel at least part of which is downstream of the throat. Flow from the second scroll is regulated by a sliding piston. The first scroll can be optimized for low-flow conditions such that the turbocharger can operate effectively like a small fixed-geometry turbocharger when the piston is closed. The turbine housing defines an inlet that is divided by a dividing wall into two portions respectively feeding gas to the two scrolls, a leading edge of the dividing wall being downstream of the inlet mouth.

Dynamics and universal scaling law in geometrically-controlled sessile drop evaporation

PubMed Central

Sáenz, P. J.; Wray, A. W.; Che, Z.; Matar, O. K.; Valluri, P.; Kim, J.; Sefiane, K.

2017-01-01

The evaporation of a liquid drop on a solid substrate is a remarkably common phenomenon. Yet, the complexity of the underlying mechanisms has constrained previous studies to spherically symmetric configurations. Here we investigate well-defined, non-spherical evaporating drops of pure liquids and binary mixtures. We deduce a universal scaling law for the evaporation rate valid for any shape and demonstrate that more curved regions lead to preferential localized depositions in particle-laden drops. Furthermore, geometry induces well-defined flow structures within the drop that change according to the driving mechanism. In the case of binary mixtures, geometry dictates the spatial segregation of the more volatile component as it is depleted. Our results suggest that the drop geometry can be exploited to prescribe the particle deposition and evaporative dynamics of pure drops and the mixing characteristics of multicomponent drops, which may be of interest to a wide range of industrial and scientific applications. PMID:28294114

Dynamics and universal scaling law in geometrically-controlled sessile drop evaporation.

PubMed

Sáenz, P J; Wray, A W; Che, Z; Matar, O K; Valluri, P; Kim, J; Sefiane, K

2017-03-15

The evaporation of a liquid drop on a solid substrate is a remarkably common phenomenon. Yet, the complexity of the underlying mechanisms has constrained previous studies to spherically symmetric configurations. Here we investigate well-defined, non-spherical evaporating drops of pure liquids and binary mixtures. We deduce a universal scaling law for the evaporation rate valid for any shape and demonstrate that more curved regions lead to preferential localized depositions in particle-laden drops. Furthermore, geometry induces well-defined flow structures within the drop that change according to the driving mechanism. In the case of binary mixtures, geometry dictates the spatial segregation of the more volatile component as it is depleted. Our results suggest that the drop geometry can be exploited to prescribe the particle deposition and evaporative dynamics of pure drops and the mixing characteristics of multicomponent drops, which may be of interest to a wide range of industrial and scientific applications.

Classification of Near-Horizon Geometries of Extremal Black Holes.

PubMed

Kunduri, Hari K; Lucietti, James

2013-01-01

Any spacetime containing a degenerate Killing horizon, such as an extremal black hole, possesses a well-defined notion of a near-horizon geometry. We review such near-horizon geometry solutions in a variety of dimensions and theories in a unified manner. We discuss various general results including horizon topology and near-horizon symmetry enhancement. We also discuss the status of the classification of near-horizon geometries in theories ranging from vacuum gravity to Einstein-Maxwell theory and supergravity theories. Finally, we discuss applications to the classification of extremal black holes and various related topics. Several new results are presented and open problems are highlighted throughout.

A Geometric and Electrostatic Study of the [4Fe-4S] Cluster of Adenosine-5´-Phosphosulfate Reductase from Broken Symmetry Density Functional Calculations and Extended X-ray Absorption Fine Structure Spectroscopy

PubMed Central

Bhave, Devayani P.; Han, Wen-Ge; Pazicni, Samuel; Penner-Hahn, James E.; Carroll, Kate S.; Noodleman, Louis

2011-01-01

Adenosine-5’-phosphosulfate reductase (APSR) is an iron-sulfur protein that catalyses the reduction of adenosine-5’-phosphosulfate (APS) to sulfite. APSR coordinates to a [4Fe-4S] cluster via a conserved CC-X~80-CXXC motif and the cluster is essential for catalysis. Despite extensive functional, structural and spectroscopic studies, the exact role of the iron-sulfur cluster in APS reduction remains unknown. To gain an understanding into the role of the cluster, density functional theory (DFT) analysis and extended X-ray fine structure spectroscopy (EXAFS) have been performed to reveal insights into the coordination, geometry and electrostatics of the [4Fe-4S] cluster. XANES data confirms that the cluster is in the [4Fe-4S]2+ state in both native and substrate-bound APSR while EXAFS data recorded at ~0.1 Å resolution indicates that there is no significant change in the structure of the [4Fe-4S] cluster between the native and substrate-bound forms of the protein. On the other hand, DFT calculations provide an insight into the subtle differences between the geometry of the cluster in the native and APS-bound forms of APSR. A comparison between models with and without the tandem cysteine pair coordination of the cluster suggests a role for the unique coordination in facilitating a compact geometric structure and ‘fine-tuning’ the electronic structure to prevent reduction of the cluster. Further, calculations using models in which residue Lys144 is mutated to Ala confirm the finding that Lys144 serves as a crucial link in the interactions involving the [4Fe-4S] cluster and APS. PMID:21678934

Science Planning and Orbit Classification for Solar Probe Plus

NASA Astrophysics Data System (ADS)

Kusterer, M. B.; Fox, N. J.; Rodgers, D. J.; Turner, F. S.

2016-12-01

There are a number of challenges for the Science Planning Team (SPT) of the Solar Probe Plus (SPP) Mission. Since SPP is using a decoupled payload operations approach, tight coordination between the mission operations and payload teams will be required. The payload teams must manage the volume of data that they write to the spacecraft solid-state recorders (SSR) for their individual instruments for downlink to the ground. Making this process more difficult, the geometry of the celestial bodies and the spacecraft during some of the SPP mission orbits cause limited uplink and downlink opportunities. The payload teams will also be required to coordinate power on opportunities, command uplink opportunities, and data transfers from instrument memory to the spacecraft SSR with the operation team. The SPT also intend to coordinate observations with other spacecraft and ground based systems. To solve these challenges, detailed orbit activity planning is required in advance for each orbit. An orbit planning process is being created to facilitate the coordination of spacecraft and payload activities for each orbit. An interactive Science Planning Tool is being designed to integrate the payload data volume and priority allocations, spacecraft ephemeris, attitude, downlink and uplink schedules, spacecraft and payload activities, and other spacecraft ephemeris. It will be used during science planning to select the instrument data priorities and data volumes that satisfy the orbit data volume constraints and power on, command uplink and data transfer time periods. To aid in the initial stages of science planning we have created an orbit classification scheme based on downlink availability and significant science events. Different types of challenges arise in the management of science data driven by orbital geometry and operational constraints, and this scheme attempts to identify the patterns that emerge.

UTSA-74: A MOF-74 Isomer with Two Accessible Binding Sites per Metal Center for Highly Selective Gas Separation.

PubMed

Luo, Feng; Yan, Changsheng; Dang, Lilong; Krishna, Rajamani; Zhou, Wei; Wu, Hui; Dong, Xinglong; Han, Yu; Hu, Tong-Liang; O'Keeffe, Michael; Wang, Lingling; Luo, Mingbiao; Lin, Rui-Biao; Chen, Banglin

2016-05-04

A new metal-organic framework Zn2(H2O)(dobdc)·0.5(H2O) (UTSA-74, H4dobdc = 2,5-dioxido-1,4-benzenedicarboxylic acid), Zn-MOF-74/CPO-27-Zn isomer, has been synthesized and structurally characterized. It has a novel four coordinated fgl topology with one-dimensional channels of about 8.0 Å. Unlike metal sites in the well-established MOF-74 with a rod-packing structure in which each of them is in a five coordinate square pyramidal coordination geometry, there are two different Zn(2+) sites within the binuclear secondary building units in UTSA-74 in which one of them (Zn1) is in a tetrahedral while another (Zn2) in an octahedral coordination geometry. After activation, the two axial water molecules on Zn2 sites can be removed, generating UTSA-74a with two accessible gas binding sites per Zn2 ion. Accordingly, UTSA-74a takes up a moderately high and comparable amount of acetylene (145 cm(3)/cm(3)) to Zn-MOF-74. Interestingly, the accessible Zn(2+) sites in UTSA-74a are bridged by carbon dioxide molecules instead of being terminally bound in Zn-MOF-74, so UTSA-74a adsorbs a much smaller amount of carbon dioxide (90 cm(3)/cm(3)) than Zn-MOF-74 (146 cm(3)/cm(3)) at room temperature and 1 bar, leading to a superior MOF material for highly selective C2H2/CO2 separation. X-ray crystal structures, gas sorption isotherms, molecular modeling, and simulated and experimental breakthroughs comprehensively support this result.

Improving care coordination in primary care.

PubMed

Wagner, Edward H; Sandhu, Nirmala; Coleman, Katie; Phillips, Kathryn E; Sugarman, Jonathan R

2014-11-01

Although coordinating care is a defining characteristic of primary care, evidence suggests that both patients and providers perceive failures in communication and care when care is received from multiple sources. To examine the utility of a newly developed Care Coordination Model in improving care coordination among participating practices in the Safety Net Medical Home Initiative (SNMHI). In this paper, we used correlation analysis to evaluate whether application of the elements of the Care Coordination Model by SNMHI sites, as measured by the Key Activities Checklist (KAC), was associated with more effective care coordination as measured by another instrument, the PCMH-A. SNMHI measures are practice self-assessments based on the 8 change concepts that define a PCMH, one of which is Care Coordination. For this study, we correlated 12 KAC items that describe activities felt to improve coordination of care with 5 PCMH-A items that indicate the extent to which a practice has developed the capability to effectively coordinate care. Practice staff indicated whether any of the KAC activities were being test, implemented, sustained, or not on 4 occasions. The Care Coordination Model elements-assume accountability, build relationships with care partners, support patients through the referral or transition process, and create connections to support information exchange-were positively correlated with some PCMH-A care coordination items but not others. Activities related to the model were most strongly correlated with following up patients seen in the Emergency Department or discharged from hospital. The analysis provides suggestive evidence that activities consistent with the 4 elements of the Care Coordination Model may enable safety net primary care to better coordinate care for its patients, but further study is clearly needed.

Dirichlet boundary conditions for arbitrary-shaped boundaries in stellarator-like magnetic fields for the Flux-Coordinate Independent method

NASA Astrophysics Data System (ADS)

Hill, Peter; Shanahan, Brendan; Dudson, Ben

2017-04-01

We present a technique for handling Dirichlet boundary conditions with the Flux Coordinate Independent (FCI) parallel derivative operator with arbitrary-shaped material geometry in general 3D magnetic fields. The FCI method constructs a finite difference scheme for ∇∥ by following field lines between poloidal planes and interpolating within planes. Doing so removes the need for field-aligned coordinate systems that suffer from singularities in the metric tensor at null points in the magnetic field (or equivalently, when q → ∞). One cost of this method is that as the field lines are not on the mesh, they may leave the domain at any point between neighbouring planes, complicating the application of boundary conditions. The Leg Value Fill (LVF) boundary condition scheme presented here involves an extrapolation/interpolation of the boundary value onto the field line end point. The usual finite difference scheme can then be used unmodified. We implement the LVF scheme in BOUT++ and use the Method of Manufactured Solutions to verify the implementation in a rectangular domain, and show that it does not modify the error scaling of the finite difference scheme. The use of LVF for arbitrary wall geometry is outlined. We also demonstrate the feasibility of using the FCI approach in no n-axisymmetric configurations for a simple diffusion model in a "straight stellarator" magnetic field. A Gaussian blob diffuses along the field lines, tracing out flux surfaces. Dirichlet boundary conditions impose a last closed flux surface (LCFS) that confines the density. Including a poloidal limiter moves the LCFS to a smaller radius. The expected scaling of the numerical perpendicular diffusion, which is a consequence of the FCI method, in stellarator-like geometry is recovered. A novel technique for increasing the parallel resolution during post-processing, in order to reduce artefacts in visualisations, is described.

Valley-fill sequences and onlap geometries, Lower Cretaceous Muddy Sandstone, Kitty Field, Powder River basin, Wyoming

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gardner, M.H.; Gustason, E.R.

1987-05-01

The Muddy Sandstone at Kitty field is a valley-fill sequence that records a late Albian sea level rise and accompanying transgression. The valley was cut during a preceding sea level lowstand. Stratal geometries and facies successions within the valley fill demonstrate the history of transgression was not gradual and progressive. Rather, the valley fill comprises a series of discrete, time-bounded, depositional units which onlap the erosional surface. Five time-bounded depositional units were defined by facies successions and were used to define onlap geometries. Facies successions within individual units record progressive shoaling. Capping each succession, there may be a planar disconformity,more » a thin bioturbated interval, or the deepest water facies of the next depositional event. Thus, the termination of each depositional event is marked by an episode of rapid deepening. At a single geographic location, stratal successions within older depositional units represent more landward facies than those within younger units. Therefore, the onlap geometry of the valley-fill sequence consists of a landward-stepping arrangement of depositional units. The primary reservoirs within the valley-fill sequence, at Kitty field, are laterally coalesced, channel-belt sandstones at the base and barrier island sandstones at the top. Reservoir sandstones of lesser quality occur within the intermediate estuarine facies. The stacking pattern, developed by onlap of the units, results in multiple pay zones within mid-valley reaches. The boundaries of each depositional unit define a high-resolution, chronostratigraphic correlation of valley-fill strata, a correlation corroborated by bentonites. This correlation method gives an accurate description of the internal geometry of valley-fill strata and, therefore, provides a basis for understanding the process of transgressive onlap.« less

Cytotoxicity of cyclometalated platinum complexes based on tridentate NCN and CNN-coordinating ligands: remarkable coordination dependence.

PubMed

Vezzu, Dileep A K; Lu, Qun; Chen, Yan-Hua; Huo, Shouquan

2014-05-01

A series of cyclometalated platinum complexes with diverse coordination patterns and geometries were screened for their anticancer activity. It was discovered that the N^C^N-coordinated platinum complex based on 1,3-di(pyridyl)benzene displayed much higher cytotoxicity against human lung cancer cells NCI-H522, HCC827, and NCI-H1299, and human prostate cancer cell RV1 than cisplatin. In a sharp contrast, the C^N^N-coordinated platinum complex based on 6-phenyl-2,2'-bipyridine was ineffective on these cancer cells. This remarkable difference in cytotoxicity displayed by N^C^N- and C^N^N-coordinated platinum complexes was related to the trans effect of the carbon donor in the cyclometalated platinum complexes, which played a crucial role in facilitating the dissociation of the chloride ligand to create an active binding site. The DNA binding was studied for the N^C^N-coordinated platinum complex using electrophoresis and emission titration. The cellular uptake observed by fluorescent microscope showed that the complex is largely concentrated in the cytoplasm. The possible pathways for the cell apoptosis were studied by western blot analysis and the activation of PARP via caspase 7 was observed. Copyright © 2014 Elsevier Inc. All rights reserved.

78 FR 27126 - East Bay, St. Andrews Bay and the Gulf of Mexico at Tyndall Air Force Base, Florida; Restricted...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-09

... a line connecting the following coordinates: Commencing from the mean high water line at... defined at 33 CFR part 329 within the area bounded by a line connecting the following coordinates... bounded by a line connecting the following coordinates: Commencing from the mean high water line at...

[The nurse coordinator in the French health system].

PubMed

Le Bœuf, Dominique

2016-06-01

Participating in the coordination of care in order to provide global patient management is an integral part of nursing activities. The term nurse coordinator, however, encompasses diverse realities. Legally defined within in-home nursing care services, it remains vague in all other care organisations which call upon these nursing competencies. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

A Study of the Hydration of the Alkali Metal Ions in Aqueous Solution

PubMed Central

2011-01-01

The hydration of the alkali metal ions in aqueous solution has been studied by large angle X-ray scattering (LAXS) and double difference infrared spectroscopy (DDIR). The structures of the dimethyl sulfoxide solvated alkali metal ions in solution have been determined to support the studies in aqueous solution. The results of the LAXS and DDIR measurements show that the sodium, potassium, rubidium and cesium ions all are weakly hydrated with only a single shell of water molecules. The smaller lithium ion is more strongly hydrated, most probably with a second hydration shell present. The influence of the rubidium and cesium ions on the water structure was found to be very weak, and it was not possible to quantify this effect in a reliable way due to insufficient separation of the O–D stretching bands of partially deuterated water bound to these metal ions and the O–D stretching bands of the bulk water. Aqueous solutions of sodium, potassium and cesium iodide and cesium and lithium hydroxide have been studied by LAXS and M–O bond distances have been determined fairly accurately except for lithium. However, the number of water molecules binding to the alkali metal ions is very difficult to determine from the LAXS measurements as the number of distances and the temperature factor are strongly correlated. A thorough analysis of M–O bond distances in solid alkali metal compounds with ligands binding through oxygen has been made from available structure databases. There is relatively strong correlation between M–O bond distances and coordination numbers also for the alkali metal ions even though the M–O interactions are weak and the number of complexes of potassium, rubidium and cesium with well-defined coordination geometry is very small. The mean M–O bond distance in the hydrated sodium, potassium, rubidium and cesium ions in aqueous solution have been determined to be 2.43(2), 2.81(1), 2.98(1) and 3.07(1) Å, which corresponds to six-, seven-, eight- and eight-coordination. These coordination numbers are supported by the linear relationship of the hydration enthalpies and the M–O bond distances. This correlation indicates that the hydrated lithium ion is four-coordinate in aqueous solution. New ionic radii are proposed for four- and six-coordinate lithium(I), 0.60 and 0.79 Å, respectively, as well as for five- and six-coordinate sodium(I), 1.02 and 1.07 Å, respectively. The ionic radii for six- and seven-coordinate K+, 1.38 and 1.46 Å, respectively, and eight-coordinate Rb+ and Cs+, 1.64 and 1.73 Å, respectively, are confirmed from previous studies. The M–O bond distances in dimethyl sulfoxide solvated sodium, potassium, rubidium and cesium ions in solution are very similar to those observed in aqueous solution. PMID:22168370

A modeling of the structure and favorable H-docking sites and defects for the high-pressure silica polymorph stishovite

NASA Astrophysics Data System (ADS)

Gibbs, G. V.; Cox, D. F.; Ross, N. L.

Employing first-principles methods, the docking sites for H were determined and H, Al, and vacancy defects were modeled with an infinite periodic array of super unit cells each consisting of 27 contiguous symmetry nonequivalent unit cells of the crystal structure of stishovite. A geometry optimization of the super-cell structure reproduces the observed bulk structure within the experimental error when P1 translational symmetry was assumed and an array of infinite extent was generated. A mapping of the valence electrons for the structure displays mushroom-shaped isosurfaces on the O atom, one on each side of the plane of the OSi3 triangle in the nonbonded region. An H atom, placed in a cell near the center of the super cell, was found to dock upon geometry optimization at a distance of 1.69 Å from the O atom with the OH vector oriented nearly perpendicular to the plane of the triangle such that the OH vector makes a angle of 91° with respect to [001]. However, an optimization of a super cell with an Al atom replacing Si and an H atom placed nearby in a centrally located cell resulted in an OH distance of 1.02 Å with the OH vector oriented perpendicular to [001] as observed in infrared studies. The geometry-optimized position of the H atom was found to be in close agreement with that (0.44, 0.12, 0.0) determined in an earlier study of the theoretical electron density distribution. The docking of the H atom at this site was found to be 330 kJ mol-1 more stable than a docking of the atom just off the shared OO edge of the octahedra as determined for rutile. A geometry optimization of a super cell with a missing Si generated a vacant octahedra that is 20% larger than that of the SiO6 octahedra. The valence electron density distribution displayed by the two-coordinate O atoms that coordinate the vacant octahedral site is very similar to those displayed by the bent SiOSi angles in coesite. The internal distortions induced by the defect were found to diminish rather rapidly with distance, with the structure annealing to that observed in the bulk crystal to within about three coordination spheres.

Modular Homogeneous Chromophore–Catalyst Assemblies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mulfort, Karen L.; Utschig, Lisa M.

2016-05-17

Photosynthetic reaction center (RC) proteins convert incident solar energy to chemical energy through a network of molecular cofactors which have been evolutionarily tuned to couple efficient light-harvesting, directional electron transfer, and long-lived charge separation with secondary reaction sequences. These molecular cofactors are embedded within a complex protein environment which precisely positions each cofactor in optimal geometries along efficient electron transfer pathways with localized protein environments facilitating sequential and accumulative charge transfer. By contrast, it is difficult to approach a similar level of structural complexity in synthetic architectures for solar energy conversion. However, by using appropriate self-assembly strategies, we anticipate thatmore » molecular modules, which are independently synthesized and optimized for either light-harvesting or redox catalysis, can be organized into spatial arrangements that functionally mimic natural photosynthesis. In this Account, we describe a modular approach to new structural designs for artificial photosynthesis which is largely inspired by photosynthetic RC proteins. We focus on recent work from our lab which uses molecular modules for light-harvesting or proton reduction catalysis in different coordination geometries and different platforms, spanning from discrete supramolecular assemblies to molecule–nanoparticle hybrids to protein-based biohybrids. Molecular modules are particularly amenable to high-resolution characterization of the ground and excited state of each module using a variety of physical techniques; such spectroscopic interrogation helps our understanding of primary artificial photosynthetic mechanisms. In particular, we discuss the use of transient optical spectroscopy, EPR, and X-ray scattering techniques to elucidate dynamic structural behavior and light-induced kinetics and the impact on photocatalytic mechanism. Two different coordination geometries of supramolecular photocatalyst based on the [Ru(bpy)3]2+ (bpy = 2,2'-bipyridine) light-harvesting module with cobaloxime-based catalyst module are compared, with progress in stabilizing photoinduced charge separation identified. These same modules embedded in the small electron transfer protein ferredoxin exhibit much longer charge-separation, enabled by stepwise electron transfer through the native [2Fe-2S] cofactor. We anticipate that the use of interchangeable, molecular modules which can interact in different coordination geometries or within entirely different structural platforms will provide important fundamental insights into the effect of environment on parameters such as electron transfer and charge separation, and ultimately drive more efficient designs for artificial photosynthesis.« less

Bound-Preserving Discontinuous Galerkin Methods for Conservative Phase Space Advection in Curvilinear Coordinates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mezzacappa, Anthony; Endeve, Eirik; Hauck, Cory D.

We extend the positivity-preserving method of Zhang & Shu [49] to simulate the advection of neutral particles in phase space using curvilinear coordinates. The ability to utilize these coordinates is important for non-equilibrium transport problems in general relativity and also in science and engineering applications with specific geometries. The method achieves high-order accuracy using Discontinuous Galerkin (DG) discretization of phase space and strong stabilitypreserving, Runge-Kutta (SSP-RK) time integration. Special care in taken to ensure that the method preserves strict bounds for the phase space distribution function f; i.e., f ϵ [0, 1]. The combination of suitable CFL conditions and themore » use of the high-order limiter proposed in [49] is su cient to ensure positivity of the distribution function. However, to ensure that the distribution function satisfies the upper bound, the discretization must, in addition, preserve the divergencefree property of the phase space ow. Proofs that highlight the necessary conditions are presented for general curvilinear coordinates, and the details of these conditions are worked out for some commonly used coordinate systems (i.e., spherical polar spatial coordinates in spherical symmetry and cylindrical spatial coordinates in axial symmetry, both with spherical momentum coordinates). Results from numerical experiments - including one example in spherical symmetry adopting the Schwarzschild metric - demonstrate that the method achieves high-order accuracy and that the distribution function satisfies the maximum principle.« less

Mean-Field Scaling of the Superfluid to Mott Insulator Transition in a 2D Optical Superlattice.

PubMed

Thomas, Claire K; Barter, Thomas H; Leung, Tsz-Him; Okano, Masayuki; Jo, Gyu-Boong; Guzman, Jennie; Kimchi, Itamar; Vishwanath, Ashvin; Stamper-Kurn, Dan M

2017-09-08

The mean-field treatment of the Bose-Hubbard model predicts properties of lattice-trapped gases to be insensitive to the specific lattice geometry once system energies are scaled by the lattice coordination number z. We test this scaling directly by comparing coherence properties of ^{87}Rb gases that are driven across the superfluid to Mott insulator transition within optical lattices of either the kagome (z=4) or the triangular (z=6) geometries. The coherent fraction measured for atoms in the kagome lattice is lower than for those in a triangular lattice with the same interaction and tunneling energies. A comparison of measurements from both lattices agrees quantitatively with the scaling prediction. We also study the response of the gas to a change in lattice geometry, and observe the dynamics as a strongly interacting kagome-lattice gas is suddenly "hole doped" by introducing the additional sites of the triangular lattice.

Protonated serotonin: Geometry, electronic structures and photophysical properties

NASA Astrophysics Data System (ADS)

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.

A method for validation of finite element forming simulation on basis of a pointwise comparison of distance and curvature

NASA Astrophysics Data System (ADS)

Dörr, Dominik; Joppich, Tobias; Schirmaier, Fabian; Mosthaf, Tobias; Kärger, Luise; Henning, Frank

2016-10-01

Thermoforming of continuously fiber reinforced thermoplastics (CFRTP) is ideally suited to thin walled and complex shaped products. By means of forming simulation, an initial validation of the producibility of a specific geometry, an optimization of the forming process and the prediction of fiber-reorientation due to forming is possible. Nevertheless, applied methods need to be validated. Therefor a method is presented, which enables the calculation of error measures for the mismatch between simulation results and experimental tests, based on measurements with a conventional coordinate measuring device. As a quantitative measure, describing the curvature is provided, the presented method is also suitable for numerical or experimental sensitivity studies on wrinkling behavior. The applied methods for forming simulation, implemented in Abaqus explicit, are presented and applied to a generic geometry. The same geometry is tested experimentally and simulation and test results are compared by the proposed validation method.

Integrability of geodesics in near-horizon extremal geometries: Case of Myers-Perry black holes in arbitrary dimensions

NASA Astrophysics Data System (ADS)

Demirchian, Hovhannes; Nersessian, Armen; Sadeghian, Saeedeh; Sheikh-Jabbari, M. M.

2018-05-01

We investigate dynamics of probe particles moving in the near-horizon limit of extremal Myers-Perry black holes in arbitrary dimensions. Employing ellipsoidal coordinates we show that this problem is integrable and separable, extending the results of the odd dimensional case discussed by Hakobyan et al. [Phys. Lett. B 772, 586 (2017)., 10.1016/j.physletb.2017.07.028]. We find the general solution of the Hamilton-Jacobi equations for these systems and present explicit expressions for the Liouville integrals and discuss Killing tensors and the associated constants of motion. We analyze special cases of the background near-horizon geometry were the system possesses more constants of motion and is hence superintegrable. Finally, we consider a near-horizon extremal vanishing horizon case which happens for Myers-Perry black holes in odd dimensions and show that geodesic equations on this geometry are also separable and work out its integrals of motion.

Analytic evaluation of the weighting functions for remote sensing of blackbody planetary atmospheres : the case of limb viewing geometry

NASA Technical Reports Server (NTRS)

Ustinov, Eugene A.

2006-01-01

In a recent publication (Ustinov, 2002), we proposed an analytic approach to evaluation of radiative and geophysical weighting functions for remote sensing of a blackbody planetary atmosphere, based on general linearization approach applied to the case of nadir viewing geometry. In this presentation, the general linearization approach is applied to the limb viewing geometry. The expressions, similar to those obtained in (Ustinov, 2002), are obtained for weighting functions with respect to the distance along the line of sight. Further on, these expressions are converted to the expressions for weighting functions with respect to the vertical coordinate in the atmosphere. Finally, the numerical representation of weighting functions in the form of matrices of partial derivatives of grid limb radiances with respect to the grid values of atmospheric parameters is used for a convolution with the finite field of view of the instrument.

The Co(II), Ni(II) and Cu(II) complexes with herbicide 2,4-dichlorophenoxyacetic acid - Synthesis and structural studies

NASA Astrophysics Data System (ADS)

Drzewiecka-Antonik, Aleksandra; Ferenc, Wiesława; Wolska, Anna; Klepka, Marcin T.; Cristóvão, Beata; Sarzyński, Jan; Rejmak, Paweł; Osypiuk, Dariusz

2017-01-01

The Co(II), Ni(II) and Cu(II) complexes with herbicide 2,4-dichlorophenoxyacetic acid (2,4-D) were synthesized and structurally characterized. The geometry of metal-ligand interaction was refined using XAFS and DFT studies. The Co(2,4-D)2·6H2O and Ni(2,4-D)2·4H2O complexes have octahedral geometry with two carboxylate groups of 2,4-D anions and four water molecules in the coordination sphere. The square planar geometry around metal cations formed by the carboxylate groups from two monodentate ligands and two water molecules, is observed for Cu(2,4-D)2·4H2O complex. In the recrystallized Ni(II) complex dinuclear 'Chinese lantern' structures with bridging carboxylate groups of 2,4-D were observed.

Color representation and interpretation of special effect coatings.

PubMed

Ferrero, A; Perales, E; Rabal, A M; Campos, J; Martínez-Verdú, F M; Chorro, E; Pons, A

2014-02-01

A representation of the color gamut of special effect coatings is proposed and shown for six different samples, whose colors were calculated from spectral bidirectional reflectance distribution function (BRDF) measurements at different geometries. The most important characteristic of the proposed representation is that it allows a straightforward understanding of the color shift to be done both in terms of conventional irradiation and viewing angles and in terms of flake-based parameters. A different line was proposed to assess the color shift of special effect coatings on a*,b*-diagrams: the absorption line. Similar to interference and aspecular lines (constant aspecular and irradiation angles, respectively), an absorption line is the locus of calculated color coordinates from measurement geometries with a fixed bistatic angle. The advantages of using the absorption lines to characterize the contributions to the spectral BRDF of the scattering at the absorption pigments and the reflection at interference pigments for different geometries are shown.

Syntheses and structural characterization of iron(II) and copper(II) coordination compounds with the neutral flexible bidentate N-donor ligands

NASA Astrophysics Data System (ADS)

Beheshti, Azizolla; Lalegani, Arash; Bruno, Giuseppe; Rudbari, Hadi Amiri

2014-08-01

Two new coordination compounds [Fe(bib)2(N3)2]n(1) and [Cu2(bpp)2(N3)4] (2) with azide and flexible ligands 1,4-bis(imidazolyl)butane (bib) and 1,3-bis(3,5-dimethylpyrazolyl)propane (bpp) were prepared and structurally characterized. In the 2D network structure of 1, the iron(II) ion lies on an inversion center and exhibits an FeN6 octahedral arrangement while in the dinuclear structure of 2, the copper(II) ion adopts an FeN5 distorted square pyramid geometry. In the complex 1, each μ2-bib acts as bridging ligand connecting two adjacent iron(II) ions while in the complex 2, the bpp ligand is coordinated to copper(II) ion in a cyclic-bidentate fashion forming an eight-membered metallocyclic ring. Coordination compounds 1 and 2 have been characterized by infrared spectroscopy, elemental analyses and single-crystal X-ray diffraction. Thermal analysis of polymer 1 was also studied.

Di-μ3-chlorido-tetra-μ2-chlorido-dichloridobis(dimethyl­formamide-κO)hexa­kis­(1H-imidazole-κN 3)tetra­cadmium

PubMed Central

Zhu, Run-Qiang

2011-01-01

The centrosymmetric mol­ecule of the title complex, [Cd4Cl8(C3H4N2)6(C3H7NO)2], contains four CdII atoms, six imidazole, two dimethyl­formamide and eight chloride ligands. The structure shows a novel chloride-bridged tetra­nuclear cadmium quasi-cubane cluster. The coordination geometry of all CdII atoms is distorted octa­hedral, with the two metal atoms in the asymmetric unit in different coordination environments. One of the Cd2+ ions is coordinated by five Cl− ions and by one N atom from an imidazole ligand, while the second is coordinated by three chloride ligands, two N atoms from two imidazole ligands and one O atom from a dimethyl­formamide mol­ecule. Inter­molecular N—H⋯Cl hydrogen bonds link the mol­ecules into a two-dimensional polymeric structure parallel to the ab plane. PMID:22058708

The Athena Astrophysical MHD Code in Cylindrical Geometry

NASA Astrophysics Data System (ADS)

Skinner, M. A.; Ostriker, E. C.

2011-10-01

We have developed a method for implementing cylindrical coordinates in the Athena MHD code (Skinner & Ostriker 2010). The extension has been designed to alter the existing Cartesian-coordinates code (Stone et al. 2008) as minimally and transparently as possible. The numerical equations in cylindrical coordinates are formulated to maintain consistency with constrained transport, a central feature of the Athena algorithm, while making use of previously implemented code modules such as the eigensystems and Riemann solvers. Angular-momentum transport, which is critical in astrophysical disk systems dominated by rotation, is treated carefully. We describe modifications for cylindrical coordinates of the higher-order spatial reconstruction and characteristic evolution steps as well as the finite-volume and constrained transport updates. Finally, we have developed a test suite of standard and novel problems in one-, two-, and three-dimensions designed to validate our algorithms and implementation and to be of use to other code developers. The code is suitable for use in a wide variety of astrophysical applications and is freely available for download on the web.

2-and 1-D coordination polymers of Dy(III) and Ho(III) with near infrared and visible luminescence by efficient charge-transfer antenna ligand

NASA Astrophysics Data System (ADS)

Oylumluoglu, Gorkem; Coban, Mustafa Burak; Kocak, Cagdas; Aygun, Muhittin; Kara, Hulya

2017-10-01

Two new lanthanide-based coordination complexes, [Dy(2-stp).2(H2O)]n (1) and {[Ho(2-stp).3(H2O)]·(H2O)}n (2) [2-stp = 2-sulfoterephthalic acid] were synthesized by hydrothermal reaction and characterized by elemental analysis, UV, IR, single crystal X-ray diffraction and solid state photoluminescence. DyIII and HoIII atoms are eight-coordinated and adopt a distorted square-antiprismatic geometry in complexes 1 and 2, respectively. In compound 1, Dy atoms are coordinated by four bridging 2-stp ligands forming two-dimensional (2D) layer, while Ho atoms by three bridging 2-stp ligands creating one dimensional (1D) double chains in 2. In addition, complexes 1 and 2 display in the solid state and at room temperature an intense yellow emission, respectively; this photoluminescence is achieved by an indirect process (antenna effect). The excellent luminescent performances make these complexes very good candidates for potential luminescence materials.

Comparison of Flux-Surface Aligned Curvilinear Coordinate Systems and Neoclassical Magnetic Field Predictions

NASA Astrophysics Data System (ADS)

Collart, T. G.; Stacey, W. M.

2015-11-01

Several methods are presented for extending the traditional analytic ``circular'' representation of flux-surface aligned curvilinear coordinate systems to more accurately describe equilibrium plasma geometry and magnetic fields in DIII-D. The formalism originally presented by Miller is extended to include different poloidal variations in the upper and lower hemispheres. A coordinate system based on separate Fourier expansions of major radius and vertical position greatly improves accuracy in edge plasma structure representation. Scale factors and basis vectors for a system formed by expanding the circular model minor radius can be represented using linear combinations of Fourier basis functions. A general method for coordinate system orthogonalization is presented and applied to all curvilinear models. A formalism for the magnetic field structure in these curvilinear models is presented, and the resulting magnetic field predictions are compared against calculations performed in a Cartesian system using an experimentally based EFIT prediction for the Grad-Shafranov equilibrium. Supported by: US DOE under DE-FG02-00ER54538.

Zinc-binding structure of a catalytic amyloid from solid-state NMR.

PubMed

Lee, Myungwoon; Wang, Tuo; Makhlynets, Olga V; Wu, Yibing; Polizzi, Nicholas F; Wu, Haifan; Gosavi, Pallavi M; Stöhr, Jan; Korendovych, Ivan V; DeGrado, William F; Hong, Mei

2017-06-13

Throughout biology, amyloids are key structures in both functional proteins and the end product of pathologic protein misfolding. Amyloids might also represent an early precursor in the evolution of life because of their small molecular size and their ability to self-purify and catalyze chemical reactions. They also provide attractive backbones for advanced materials. When β-strands of an amyloid are arranged parallel and in register, side chains from the same position of each chain align, facilitating metal chelation when the residues are good ligands such as histidine. High-resolution structures of metalloamyloids are needed to understand the molecular bases of metal-amyloid interactions. Here we combine solid-state NMR and structural bioinformatics to determine the structure of a zinc-bound metalloamyloid that catalyzes ester hydrolysis. The peptide forms amphiphilic parallel β-sheets that assemble into stacked bilayers with alternating hydrophobic and polar interfaces. The hydrophobic interface is stabilized by apolar side chains from adjacent sheets, whereas the hydrated polar interface houses the Zn 2+ -binding histidines with binding geometries unusual in proteins. Each Zn 2+ has two bis-coordinated histidine ligands, which bridge adjacent strands to form an infinite metal-ligand chain along the fibril axis. A third histidine completes the protein ligand environment, leaving a free site on the Zn 2+ for water activation. This structure defines a class of materials, which we call metal-peptide frameworks. The structure reveals a delicate interplay through which metal ions stabilize the amyloid structure, which in turn shapes the ligand geometry and catalytic reactivity of Zn 2 .

Influence of coherent structures on the evolution of an axisymmetric turbulent jet

NASA Astrophysics Data System (ADS)

Breda, Massimiliano; Buxton, Oliver R. H.

2018-03-01

The role of initial conditions in affecting the evolution toward self-similarity of an axisymmetric turbulent jet is examined. The jet's near-field coherence was manipulated by non-circular exit geometries of identical open area, De2, including a square and a fractal exit, for comparison with a classical round orifice jet. Hot-wire anemometry and 2D-planar particle image velocimetry experiments were performed between the exit and a location 26De downstream, where the Reynolds stress profiles are self-similar. This study shows that a fractal geometry significantly changes the near-field structure of the jet, breaking up the large-scale coherent structures, thereby affecting the entrainment rate of the background fluid into the jet stream. It is found that many of the jet's turbulent characteristics scale with the number of eddy turnover times rather than simply the streamwise coordinate, with the entrainment rate (amongst others) found to be comparable across the different jets after approximately 3-4 eddies have been overturned. The study is concluded by investigating the jet's evolution toward a self-similar state. No differences are found for the large-scale spreading rate of the jets in the weakly self-similar region, so defined as the region for which some, but not all of the terms of the mean turbulent kinetic energy equation are self-similar. However, the dissipation rate of the turbulent kinetic energy was found to vary more gradually in x than predicted according to the classical equilibrium theories of Kolmogorov. Instead, the dissipation was found to vary in a non-equilibrium fashion for all three jets tested.

Multistep modeling of protein structure: application towards refinement of tyr-tRNA synthetase

NASA Technical Reports Server (NTRS)

Srinivasan, S.; Shibata, M.; Roychoudhury, M.; Rein, R.

1987-01-01

The scope of multistep modeling (MSM) is expanding by adding a least-squares minimization step in the procedure to fit backbone reconstruction consistent with a set of C-alpha coordinates. The analytical solution of Phi and Psi angles, that fits a C-alpha x-ray coordinate is used for tyr-tRNA synthetase. Phi and Psi angles for the region where the above mentioned method fails, are obtained by minimizing the difference in C-alpha distances between the computed model and the crystal structure in a least-squares sense. We present a stepwise application of this part of MSM to the determination of the complete backbone geometry of the 321 N terminal residues of tyrosine tRNA synthetase to a root mean square deviation of 0.47 angstroms from the crystallographic C-alpha coordinates.

Magnetic Coordinate Systems

NASA Astrophysics Data System (ADS)

Laundal, K. M.; Richmond, A. D.

2017-03-01

Geospace phenomena such as the aurora, plasma motion, ionospheric currents and associated magnetic field disturbances are highly organized by Earth's main magnetic field. This is due to the fact that the charged particles that comprise space plasma can move almost freely along magnetic field lines, but not across them. For this reason it is sensible to present such phenomena relative to Earth's magnetic field. A large variety of magnetic coordinate systems exist, designed for different purposes and regions, ranging from the magnetopause to the ionosphere. In this paper we review the most common magnetic coordinate systems and describe how they are defined, where they are used, and how to convert between them. The definitions are presented based on the spherical harmonic expansion coefficients of the International Geomagnetic Reference Field (IGRF) and, in some of the coordinate systems, the position of the Sun which we show how to calculate from the time and date. The most detailed coordinate systems take the full IGRF into account and define magnetic latitude and longitude such that they are constant along field lines. These coordinate systems, which are useful at ionospheric altitudes, are non-orthogonal. We show how to handle vectors and vector calculus in such coordinates, and discuss how systematic errors may appear if this is not done correctly.

Aircraft geometry verification with enhanced computer generated displays

NASA Technical Reports Server (NTRS)

Cozzolongo, J. V.

1982-01-01

A method for visual verification of aerodynamic geometries using computer generated, color shaded images is described. The mathematical models representing aircraft geometries are created for use in theoretical aerodynamic analyses and in computer aided manufacturing. The aerodynamic shapes are defined using parametric bi-cubic splined patches. This mathematical representation is then used as input to an algorithm that generates a color shaded image of the geometry. A discussion of the techniques used in the mathematical representation of the geometry and in the rendering of the color shaded display is presented. The results include examples of color shaded displays, which are contrasted with wire frame type displays. The examples also show the use of mapped surface pressures in terms of color shaded images of V/STOL fighter/attack aircraft and advanced turboprop aircraft.

Embedding of the brane into six dimensions

NASA Astrophysics Data System (ADS)

Gogberashvili, Merab

2002-10-01

Embedding of the brane metric into Euclidean (2+4)-space is found. Brane geometry can be visualized as the surface of the hypersphere in six dimensions which ``radius'' is governed by the cosmological constant. Minkowski space in this picture is placed on the intersection of this surface with the plane formed by the extra space-like and time-like coordinates.

Letters

NASA Astrophysics Data System (ADS)

1999-01-01

A Coordination Geometry Table by Francisco J. Arnáiz Re: article by D. Venkataraman, Y. Du, S. R. Wilson, K. A. Hirsch, P. Zhang, and J. S. Moore The authors reply Cut-Out Molecular Models by A. L. Silva, C. Fernandes, O. Wasterlain, S. Costa, and A. M. Mendes Re: article by R. J. Kashmar Kinetics Lesson for College Deans by Fred Hadley

Equilibrium between Different Coordination Geometries in Oxidovanadium(IV) Complexes

ERIC Educational Resources Information Center

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…

Elements of Mathematics, Book O: Intuitive Background. Chapter 14, Geometry: Similitudes, Coordinates, and Trigonometry.

ERIC Educational Resources Information Center

Exner, Robert; And Others

The sixteen chapters of this book provide the core material for the Elements of Mathematics Program, a secondary sequence developed for highly motivated students with strong verbal abilities. The sequence is based on a functional-relational approach to mathematics teaching, and emphasizes teaching by analysis of real-life situations. This text is…

Multicomponent self-assembly of a pentanuclear Ir-Zn heterometal-organic polyhedron for carbon dioxide fixation and sulfite sequestration.

PubMed

Li, Xuezhao; Wu, Jinguo; He, Cheng; Zhang, Rong; Duan, Chunying

2016-04-14

By incorporating a fac-tris(4-(2-pyridinyl)phenylamine)iridium as the backbone of the tripodal ligand to constrain the coordination geometry of Zn(II) ions, a pentanuclear Ir-Zn heterometal-organic luminescent polyhedron was obtained via a subcomponent self-assembly for carbon dioxide fixation and sulfite sequestration.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blackfield, Donald T.; Poole, Brian R.

N2F is a C/C++ code used to calculate the far zone electromagnetic (EM) field, given E and H near zone field data. The method used by N2F can be found in Ref. 1 and 2. N2F determines the far field E Φ and E θ in spherical coordinates for near zone data calculated in either Cartesian or Cylindrical geometry.

Descartes, René (1596-1650)

NASA Astrophysics Data System (ADS)

Murdin, P.

2000-11-01

Mathematician and philosopher, born in La Haye (now Descartes), Touraine, France, settled in Holland. His work, La Géométrie, formulated geometry in terms of algebra, from which comes the concept of Cartesian coordinates. Studied Aristotelian philosophy and was attracted to mathematics, and the purely logical analysis of practically everything. Wrote Discours de la Méthode pour bien Conduire sa R...

An embedding for the big bang

NASA Technical Reports Server (NTRS)

Wesson, Paul S.

1994-01-01

A cosmological model is given that has good physical properties for the early and late universe but is a hypersurface in a flat five-dimensional manifold. The big bang can therefore be regarded as an effect of a choice of coordinates in a truncated higher-dimensional geometry. Thus the big bang is in some sense a geometrical illusion.

Bis(N-ethyl-N-methyl­dithio­carbamato-κ2 S,S′)diphenyl­tin(IV)

PubMed Central

Muthalib, Amirah Faizah; Baba, Ibrahim; Ng, Seik Weng

2010-01-01

The dithio­carbamate anions in the title compound, [Sn(C6H5)2(C4H8NS2)2], chelate to the SnIV atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol­ecule lies across a twofold rotation axis. PMID:21580470

Bis(N-isopropyl-N-methyl­dithio­carbamato-κ2 S,S′)diphenyl­tin(IV)

PubMed Central

Muthalib, Amirah Faizah; Baba, Ibrahim; Farina, Yang; Ng, Seik Weng

2010-01-01

The dithio­carbamate anions in the title compound, [Sn(C6H5)2(C5H10NS2)2], chelate to the SnIV atom, which is six-coordinated in a skew-trapezoidal-bipyramidal geometry. The mol­ecule lies across a twofold rotation axis. PMID:21580469

Multistep modeling of protein structure: application to bungarotoxin

NASA Technical Reports Server (NTRS)

Srinivasan, S.; Shibata, M.; Rein, R.

1986-01-01

Modelling of bungarotoxin in atomic details is presented in this article. The model-building procedure utilizes the low-resolution crystal coordinates of the c-alpha atoms of bungarotoxin, sequence homology within the neurotoxin family, as well as high-resolution x-ray diffraction data of cobratoxin and erabutoxin. Our model-building procedure involves: (a) principles of comparative modelling, (b) embedding procedures of distance geometry, and (c) use of molecular mechanics for optimizing packing. The model is not only consistent with the c-alpha coordinates of crystal structure, but also agrees with solution conformational features of the triple-stranded beta sheet as observed by NOE measurements.

DNA interactions of non-chelating tinidazole-based coordination compounds and their structural, redox and cytotoxic properties.

PubMed

Castro-Ramírez, Rodrigo; Ortiz-Pastrana, Naytzé; Caballero, Ana B; Zimmerman, Matthew T; Stadelman, Bradley S; Gaertner, Andrea A E; Brumaghim, Julia L; Korrodi-Gregório, Luís; Pérez-Tomás, Ricardo; Gamez, Patrick; Barba-Behrens, Norah

2018-05-23

Novel tinidazole (tnz) coordination compounds of different geometries were synthesised, whose respective solid-state packing appears to be driven by inter- and intramolecular lone pairπ interactions. The copper(ii) compounds exhibit interesting redox properties originating from both the tnz and the metal ions. These complexes interact with DNA through two distinct ways, namely via electrostatic interactions or/and groove binding, and they can mediate the generation of ROS that damage the biomolecule. Cytotoxic studies revealed an interesting activity of the dinuclear compound [Cu(tnz)2(μ-Cl)Cl]2 7, which is further more efficient towards cancer cells, compared with normal cells.

Three dimensional nozzle-exhaust flow field analysis by a reference plane technique.

NASA Technical Reports Server (NTRS)

Dash, S. M.; Del Guidice, P. D.

1972-01-01

A numerical method based on reference plane characteristics has been developed for the calculation of highly complex supersonic nozzle-exhaust flow fields. The difference equations have been developed for three coordinate systems. Local reference plane orientations are employed using the three coordinate systems concurrently thus catering to a wide class of flow geometries. Discontinuities such as the underexpansion shock and contact surfaces are computed explicitly for nonuniform vehicle external flows. The nozzles considered may have irregular cross-sections with swept throats and may be stacked in modules using the vehicle undersurface for additional expansion. Results are presented for several nozzle configurations.

Minimal scales from an extended Hilbert space

NASA Astrophysics Data System (ADS)

Kober, Martin; Nicolini, Piero

2010-12-01

We consider an extension of the conventional quantum Heisenberg algebra, assuming that coordinates as well as momenta fulfil nontrivial commutation relations. As a consequence, a minimal length and a minimal mass scale are implemented. Our commutators do not depend on positions and momenta and we provide an extension of the coordinate coherent state approach to noncommutative geometry. We explore, as a toy model, the corresponding quantum field theory in a (2+1)-dimensional spacetime. Then we investigate the more realistic case of a (3+1)-dimensional spacetime, foliated into noncommutative planes. As a result, we obtain propagators, which are finite in the ultraviolet as well as the infrared regime.

Computational vibrational study on coordinated nicotinamide

NASA Astrophysics Data System (ADS)

Bolukbasi, Olcay; Akyuz, Sevim

2005-06-01

The molecular structure and vibrational spectra of zinc (II) halide complexes of nicotinamide (ZnX 2(NIA) 2; X=Cl or Br; NIA=Nicotinamide) were investigated by computational vibrational study and scaled quantum mechanical (SQM) analysis. The geometry optimisation and vibrational wavenumber calculations of zinc halide complexes of nicotinamide were carried out by using the DFT/RB3LYP level of theory with 6-31G(d,p) basis set. The calculated wavenumbers were scaled by using scaled quantum mechanical (SQM) force field method. The fundamental vibrational modes were characterised by their total energy distribution. The coordination effects on nicotinamide through the ring nitrogen were discussed.

Molecular and Dissociative Adsorption of Water on (TiO 2 ) n Clusters, n = 1–4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Mingyang; Straatsma, Tjerk P.; Dixon, David A.

In the low energy structures of the (TiO 2) n(H 2O) m (n ≤ 4, m ≤ 2n) and (TiO 2) 8(H 2O) m (m = 3, 7, 8) clusters were predicted using a global geometry optimization approach, with a number of new lowest energy isomers being found. Water can molecularly or dissociatively adsorb on pure and hydrated TiO 2 clusters. Dissociative adsorption is the dominant reaction for the first two H 2O adsorption reactions for n = 1, 2, and 4, for the first three H 2O adsorption reactions for n = 3, and for the first four Hmore » 2O adsorption reactions for n = 8. As more H 2O’s are added to the hydrated (TiO 2)n cluster, dissociative adsorption becomes less exothermic as all the Ti centers become 4-coordinate. Furthermore two types of bonds can be formed between the molecularly adsorbed water and TiO 2 clusters: a Lewis acid–base Ti–O(H 2) bond or an O···H hydrogen bond. The coupled cluster CCSD(T) results show that at 0 K the H 2O adsorption energy at a 4-coordinate Ti center is ~15 kcal/mol for the Lewis acid–base molecular adsorption and ~7 kcal/mol for the H-bond molecular adsorption, in comparison to that of 8–10 kcal/mol for the dissociative adsorption. The cluster size and geometry independent dehydration reaction energy, ED, for the general reaction 2(-TiOH) → -TiOTi– + H 2O at 4-coordinate Ti centers was estimated from the aggregation reaction of nTi(OH) 4 to form the monocyclic ring cluster (TiO 3H 2) n + nH 2O. E D is estimated to be -8 kcal/mol, showing that intramolecular and intermolecular dehydration reactions are intrinsically thermodynamically allowed for the hydrated (TiO 2) n clusters with all of the Ti centers 4-coordinate, which can be hindered by cluster geometry changes caused by such processes. Finally by bending force constants for the TiOTi and OTiO bonds are determined to be 7.4 and 56.0 kcal/(mol·rad 2). Infrared vibrational spectra were calculated using density functional theory, and the new bands appearing upon water adsorption were assigned.« less

Molecular and Dissociative Adsorption of Water on (TiO 2 ) n Clusters, n = 1–4

DOE PAGES

Chen, Mingyang; Straatsma, Tjerk P.; Dixon, David A.

2015-10-20

In the low energy structures of the (TiO 2) n(H 2O) m (n ≤ 4, m ≤ 2n) and (TiO 2) 8(H 2O) m (m = 3, 7, 8) clusters were predicted using a global geometry optimization approach, with a number of new lowest energy isomers being found. Water can molecularly or dissociatively adsorb on pure and hydrated TiO 2 clusters. Dissociative adsorption is the dominant reaction for the first two H 2O adsorption reactions for n = 1, 2, and 4, for the first three H 2O adsorption reactions for n = 3, and for the first four Hmore » 2O adsorption reactions for n = 8. As more H 2O’s are added to the hydrated (TiO 2)n cluster, dissociative adsorption becomes less exothermic as all the Ti centers become 4-coordinate. Furthermore two types of bonds can be formed between the molecularly adsorbed water and TiO 2 clusters: a Lewis acid–base Ti–O(H 2) bond or an O···H hydrogen bond. The coupled cluster CCSD(T) results show that at 0 K the H 2O adsorption energy at a 4-coordinate Ti center is ~15 kcal/mol for the Lewis acid–base molecular adsorption and ~7 kcal/mol for the H-bond molecular adsorption, in comparison to that of 8–10 kcal/mol for the dissociative adsorption. The cluster size and geometry independent dehydration reaction energy, ED, for the general reaction 2(-TiOH) → -TiOTi– + H 2O at 4-coordinate Ti centers was estimated from the aggregation reaction of nTi(OH) 4 to form the monocyclic ring cluster (TiO 3H 2) n + nH 2O. E D is estimated to be -8 kcal/mol, showing that intramolecular and intermolecular dehydration reactions are intrinsically thermodynamically allowed for the hydrated (TiO 2) n clusters with all of the Ti centers 4-coordinate, which can be hindered by cluster geometry changes caused by such processes. Finally by bending force constants for the TiOTi and OTiO bonds are determined to be 7.4 and 56.0 kcal/(mol·rad 2). Infrared vibrational spectra were calculated using density functional theory, and the new bands appearing upon water adsorption were assigned.« less

Realistic sampling of amino acid geometries for a multipolar polarizable force field

PubMed Central

Hughes, Timothy J.; Cardamone, Salvatore

2015-01-01

The Quantum Chemical Topological Force Field (QCTFF) uses the machine learning method kriging to map atomic multipole moments to the coordinates of all atoms in the molecular system. It is important that kriging operates on relevant and realistic training sets of molecular geometries. Therefore, we sampled single amino acid geometries directly from protein crystal structures stored in the Protein Databank (PDB). This sampling enhances the conformational realism (in terms of dihedral angles) of the training geometries. However, these geometries can be fraught with inaccurate bond lengths and valence angles due to artefacts of the refinement process of the X‐ray diffraction patterns, combined with experimentally invisible hydrogen atoms. This is why we developed a hybrid PDB/nonstationary normal modes (NM) sampling approach called PDB/NM. This method is superior over standard NM sampling, which captures only geometries optimized from the stationary points of single amino acids in the gas phase. Indeed, PDB/NM combines the sampling of relevant dihedral angles with chemically correct local geometries. Geometries sampled using PDB/NM were used to build kriging models for alanine and lysine, and their prediction accuracy was compared to models built from geometries sampled from three other sampling approaches. Bond length variation, as opposed to variation in dihedral angles, puts pressure on prediction accuracy, potentially lowering it. Hence, the larger coverage of dihedral angles of the PDB/NM method does not deteriorate the predictive accuracy of kriging models, compared to the NM sampling around local energetic minima used so far in the development of QCTFF. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:26235784

Crystal structure of tetra-aqua-bis(3,5-di-amino-4H-1,2,4-triazol-1-ium)cobalt(II) bis-[bis-(pyridine-2,6-di-carboxyl-ato)cobaltate(II)] dihydrate.

PubMed

Johnson, Atim; Mbonu, Justina; Hussain, Zahid; Loh, Wan-Sin; Fun, Hoong-Kun

2015-06-01

The asymmetric unit of the title compound, [Co(C2H6N5)2(H2O)4][Co(C7H3NO4)2]2·2H2O, features 1.5 Co(II) ions (one anionic complex and one half cationic complex) and one water mol-ecule. In the cationic complex, the Co(II) atom is located on an inversion centre and is coordinated by two triazolium cations and four water mol-ecules, adopting an octa-hedral geometry where the N atoms of the two triazolium cations occupy the axial positions and the O atoms of the four water mol-ecules the equatorial positions. The two triazole ligands are parallel offset (with a distance of 1.38 Å between their planes). In the anionic complex, the Co(II) ion is six-coordinated by two N and four O atoms of the two pyridine-2,6-di-carboxyl-ate anions, exhibiting a slightly distorted octa-hedral coordination geometry in which the mean plane of the two pyridine-2,6-di-carboxyl-ate anions are almost perpendicular to each other, making a dihedral angle of 85.87 (2)°. In the crystal, mol-ecules are linked into a three-dimensional network via C-H⋯O, C-H⋯N, O-H⋯O and N-H⋯O hydrogen bonds.

Spectroscopic evidence for ternary surface complexes in the lead(II)-malonic acid-hematite system

USGS Publications Warehouse

Lenhart, J.J.; Bargar, J.R.; Davis, J.A.

2001-01-01

Using extended X-ray absorption fine structure (EXAFS) and attenuated total reflectance Fourier-transform infrared (ATR-FTIR) measurements, we examined the sorption of Pb(II) to hematite in the presence of malonic acid. Pb LIII-edge EXAFS measurements performed in the presence of malonate indicate the presence of both Fe and C neighbors, suggesting that a major fraction of surface-bound malonate is bonded to adsorbed Pb(II). In the absence of Pb(II), ATR-FTIR measurements of sorbed malonate suggest the formation of more than one malonate surface complex. The dissimilarity of the IR spectrum of malonate sorbed on hematite to those for aqueous malonate suggest at least one of the sorbed malonate species is directly coordinated to surface Fe atoms in an inner-sphere mode. In the presence of Pb, little change is seen in the IR spectrum for sorbed malonate, indicating that geometry of malonate as it coordinates to sorbed Pb(II) adions is similar to the geometry of malonate as it coordinates to Fe in the hematite surface. Fits of the raw EXAFS spectra collected from pH 4 to pH 8 result in average Pb-C distances of 2.98 to 3.14 A??, suggesting the presence of both four- and six-membered Pb-malonate rings. The IR results are consistent with this interpretation. Thus, our results suggest that malonate binds to sorbed Pb(II) adions, forming ternary metal-bridging surface complexes. ?? 2001 Academic Press.

Syntheses, crystal structures and spectroscopic properties of copper(II)-tetracyanometallate(II) complexes with nicotinamide and isonicotinamide ligands

NASA Astrophysics Data System (ADS)

Sayın, Elvan; Kürkçüoğlu, Güneş Süheyla; Yeşilel, Okan Zafer; Hökelek, Tuncer

2015-09-01

Four new one dimensional (1D) cyanide complexes, namely {[Cu(NH3)4(μ-na)][M‧(CN)4]}n and {[Cu(NH3)2(ina)2M‧(μ-CN)2(CN)2]}n (M‧(II) = Pd (1 and 3) or Pt (2 and 4), na:nicotinamide and ina:isonicotinamide) have been synthesized and characterized by elemental, spectral (FT-IR and Raman), and thermal (TG, DTG and DTA) analyses. The crystal structures of complexes 1-3 have been determined by single crystal X-ray diffraction technique. In complexes 1 and 2, na ligand is coordinated to the adjacent Cu(II) ions as a bridging ligand, giving rise to 1D linear cationic chain and the [M‧(CN)4]2- anionic complex acts as a counter ion. Complexes 3 and 4 are also 1D linear chain in which two cyanide ligands bridged neighboring M‧(II) and Cu(II) ions, while ina ligand is coordinated Cu(II) ion through nitrogen atom of pyridine ring. In the complexes, the Cu(II) ions adopt distorted octahedral geometries, while M‧(II) ions are four coordinated with four carbon atoms from cyanide ligands in square-planar geometries. The adjacent chains are further stacked through intermolecular hydrogen bond, Nsbnd Hṡṡṡπ, Csbnd H⋯M‧ and M‧⋯π interactions to form 3D supramolecular networks. Vibration assignments are given for all the observed bands. In addition, thermal stabilities of the compounds are also discussed.

Novel nanohybrids of cobalt(III) Schiff base complexes and clay: synthesis and structural determinations.

PubMed

Kianfar, Ali Hossein; Mahmood, Wan Ahmad Kamil; Dinari, Mohammad; Azarian, Mohammad Hossein; Khafri, Fatemeh Zare

2014-06-05

The [Co(Me(2)Salen)(PBu(3))(OH(2))]BF4 and [Co(Me(2)Salen)(PPh(3))(Solv)]BF(4), complexes were synthesized and characterized by FT-IR, UV-Vis, (1)H NMR spectroscopy and elemental analysis techniques. The coordination geometry of [Co(Me(2)Salen)(PPh(3))(H(2)O)]BF(4) was determined by X-ray crystallography. It has been found that the complex is containing [Co(Me(2)Salen)(PPh(3))(H(2)O)]BF(4) and [Co(Me(2)Salen)(PPh(3))(EtOH)]BF(4) hexacoordinate species in the solid state. Cobalt atom exhibits a distorted octahedral geometry and the Me(2)Salen ligand has the N2O2 coordinated environment in the equatorial plane. The [Co(Me(2)Salen)(PPh(3))(H(2)O)]BF(4) complex shows a dimeric structure via hydrogen bonding between the phenolate oxygen and hydrogens of coordinated H2O molecule. These complexes were incorporated into Montmorillonite-K10 nanoclay. The modified clays were identified by FT-IR, XRD, EDX, TGA/DTA, SEM and TEM techniques. According to the XRD results of the new nanohybrid materials, the Schiff base complexes are intercalated in the interlayer spaces of the clay. SEM and TEM micrographs show that the resulting hybrid nanomaterials have layer structures. Also, TGA/DTG results show that the intercalation reaction was taken place successfully. Copyright © 2014. Published by Elsevier B.V.

Defining Supports Geometry

ERIC Educational Resources Information Center

Stephan, Michelle L.; McManus, George E.; Dickey, Ashley L.; Arb, Maxwell S.

2012-01-01

The process of developing definitions is underemphasized in most mathematics instruction. Investing time in constructing meaning is well worth the return in terms of the knowledge it imparts. In this article, the authors present a third approach to "defining," called "constructive." It involves modifying students' previous understanding of a term…

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

NASA Astrophysics Data System (ADS)

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.

Optical profilometer using laser based conical triangulation for inspection of inner geometry of corroded pipes in cylindrical coordinates

NASA Astrophysics Data System (ADS)

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.

Pearson's Functions to Describe FSW Weld Geometry

NASA Astrophysics Data System (ADS)

Lacombe, D.; Gutierrez-Orrantia, M. E.; Coupard, D.; Tcherniaeff, S.; Girot, F.

2011-01-01

Friction stir welding (FSW) is a relatively new joining technique particularly for aluminium alloys that are difficult to fusion weld. In this study, the geometry of the weld has been investigated and modelled using Pearson's functions. It has been demonstrated that the Pearson's parameters (mean, standard deviation, skewness, kurtosis and geometric constant) can be used to characterize the weld geometry and the tensile strength of the weld assembly. Pearson's parameters and process parameters are strongly correlated allowing to define a control process procedure for FSW assemblies which make radiographic or ultrasonic controls unnecessary. Finally, an optimisation using a Generalized Gradient Method allows to determine the geometry of the weld which maximises the assembly tensile strength.

Electric organ discharge diversity in the genus Gymnotus: anatomo-functional groups and electrogenic mechanisms.

PubMed

Rodríguez-Cattáneo, A; Aguilera, P; Cilleruelo, E; Crampton, W G R; Caputi, A A

2013-04-15

Previous studies describe six factors accounting for interspecific diversity of electric organ discharge (EOD) waveforms in Gymnotus. At the cellular level, three factors determine the locally generated waveforms: (1) electrocyte geometry and channel repertoire; (2) the localization of synaptic contacts on electrocyte surfaces; and (3) electric activity of electromotor axons preceding the discharge of electrocytes. At the organismic level, three factors determine the integration of the EOD as a behavioral unit: (4) the distribution of different types of electrocytes and specialized passive tissue forming the electric organ (EO); (5) the neural mechanisms of electrocyte discharge coordination; and (6) post-effector mechanisms. Here, we reconfirm the importance of the first five of these factors based on comparative studies of a wider diversity of Gymnotus than previously investigated. Additionally, we report a hitherto unseen aspect of EOD diversity in Gymnotus. The central region of the EO (which has the largest weight on the conspecific-received field) usually exhibits a negative-positive-negative pattern where the delay between the early negative and positive peaks (determined by neural coordination mechanisms) matches the delay between the positive and late negative peaks (determined by electrocyte responsiveness). Because delays between peaks typically determine the peak power frequency, this matching implies a co-evolution of neural and myogenic coordination mechanisms in determining the spectral specificity of the intraspecific communication channel. Finally, we define four functional species groups based on EO/EOD structure. The first three exhibit a heterogeneous EO in which doubly innervated electrocytes are responsible for a main triphasic complex. Group I species exhibit a characteristic cephalic extension of the EO. Group II species exhibit an early positive component of putative neural origin, and strong EO auto-excitability. Group III species exhibit an early, slow, negative wave of abdominal origin, and variation in EO auto-excitability. Representatives of Group IV generate a unique waveform comprising a main positive peak followed by a small, load-dependent negative component.

Using Dynamic Geometry and Computer Algebra Systems in Problem Based Courses for Future Engineers

ERIC Educational Resources Information Center

Tomiczková, Svetlana; Lávicka, Miroslav

2015-01-01

It is a modern trend today when formulating the curriculum of a geometric course at the technical universities to start from a real-life problem originated in technical praxis and subsequently to define which geometric theories and which skills are necessary for its solving. Nowadays, interactive and dynamic geometry software plays a more and more…

Computer system for definition of the quantitative geometry of musculature from CT images.

PubMed

Daniel, Matej; Iglic, Ales; Kralj-Iglic, Veronika; Konvicková, Svatava

2005-02-01

The computer system for quantitative determination of musculoskeletal geometry from computer tomography (CT) images has been developed. The computer system processes series of CT images to obtain three-dimensional (3D) model of bony structures where the effective muscle fibres can be interactively defined. Presented computer system has flexible modular structure and is suitable also for educational purposes.

The Impact of Geometrical Constraints on Collisionless Magnetic Reconnection

NASA Technical Reports Server (NTRS)

Hesse, Michael; Aunai, Nico; Kuznetsova, Masha; Frolov, Rebekah; Black, Carrrie

2012-01-01

One of the most often cited features associated with collisionless magnetic reconnection is a Hall-type magnetic field, which leads, in antiparallel geometries, to a quadrupolar magnetic field signature. The combination of this out of plane magnetic field with the reconnection in-plane magnetic field leads to angling of magnetic flux tubes out of the plane defined by the incoming magnetic flux. Because it is propagated by Whistler waves, the quadrupolar field can extend over large distances in relatively short amounts of time - in fact, it will extend to the boundary of any modeling domain. In reality, however, the surrounding plasma and magnetic field geometry, defined, for example, by the overall solar wind flow, will in practice limit the extend over which a flux tube can be angled out of the main plain. This poses the question to what extent geometric constraints limit or control the reconnection process and this is the question investigated in this presentation. The investigation will involve a comparison of calculations, where open boundary conditions are set up to mimic either free or constrained geometries. We will compare momentum transport, the geometry of the reconnection regions, and the acceleration if ions and electrons to provide the current sheet in the outflow jet.

The effect of pulmonary hypertension on ovine tricuspid annular dynamics.

PubMed

Malinowski, Marcin; Wilton, Penny; Khaghani, Asghar; Langholz, David; Hooker, Victoria; Eberhart, Lenora; Hooker, Robert L; Timek, Tomasz A

2016-01-01

Pulmonary hypertension (PHT) is associated with tricuspid annular dilatation, but the effect of acute increase of pulmonary pressure on three-dimensional (3D) tricuspid annular dynamics and shape is unknown. Better understanding of tricuspid annular dynamics may lead to improved and more durable surgical reparative techniques. In nine open-chest anaesthetized sheep nine sonomicrometry crystals were implanted on the right ventricle while on cardiopulmonary bypass. Additional nine crystals were implanted around the tricuspid annulus (TA) with one crystal at each commissure defining three separate annular regions: anterior, posterior and septal. Two additional equidistant crystals were implanted between each commissure, creating three segments for every region. Pressure transducers were placed in the left ventricular (LV), right ventricular (RV) and right atrium. PHT was induced by acute pulmonary artery constriction with a pneumatic occluder. Sonomicrometry and echocardiographic data were collected before and after induction of PHT. TA area, regional and total perimeter, and 3D annular geometry were calculated from 3D crystal coordinates. Regional annular contraction was defined as the percentage difference between maximal and minimal region length during the cardiac cycle. PHT increased RV pressure from 31 ± 9 mmHg to 46 ± 13 mmHg (P = 0.001) and decreased left ventricular (LV) pressure from 111 ± 24 mmHg to 78 ± 36 mmHg (P = 0.018). There was no significant tricuspid regurgitation observed with PHT. During PHT, the TA area increased by 12 ± 13% from 641 ± 139 mm(2) to 721 ± 177 mm(2) (P = 0.037). The total perimeter increased from 103 ± 11 mm to 109 ± 13 mm (P = 0.02). All annular regions dilated significantly with PHT with 8 ± 10, 5 ± 5 and 5 ± 5% increase in anterior, posterior and septal annular length, respectively (P < 0.05). PHT reduced regional annular contraction in the anterior region only (17 ± 7 vs 14 ± 8%; P = 0.02). The TA had a complex 3D saddle geometry and the shape of the annulus was altered during PHT only in the antero-posterior region. The changes in tricuspid annular conformation, contractility and its 3D geometry observed during acute ovine PHT may help in the design of new pathology-specific tricuspid annular rings. © The Author 2015. Published by Oxford University Press on behalf of the European Association for Cardio-Thoracic Surgery. All rights reserved.

Well-Defined Metal-O6 in Metal-Catecholates as a Novel Active Site for Oxygen Electroreduction.

PubMed

Liu, Xuan-He; Hu, Wei-Li; Jiang, Wen-Jie; Yang, Ya-Wen; Niu, Shuai; Sun, Bing; Wu, Jing; Hu, Jin-Song

2017-08-30

Metal-nitrogen coordination sites, M-N x (M = Fe, Co, Ni, etc.), have shown great potential to replace platinum group materials as electrocatalysts for oxygen reduction reaction (ORR). However, the real active site in M-N x is still vague to date due to their complicated structure and composition. It is therefore highly desirable but challenging to develop ORR catalysts with novel and clear active sites, which could meet the needs of comprehensive understanding of structure-function relationships and explore new cost-effective and efficient ORR electrocatalysts. Herein, well-defined M-O 6 coordination in metal-catecholates (M-CATs, M = Ni or Co) is discovered to be catalytically active for ORR via a four-electron-dominated pathway. In view of no pyrolysis involved and unambiguous crystalline structure of M-CATs, the M-O 6 octahedral coordination site with distinct structure is determined as a new type of active site for ORR. These findings extend the scope of metal-nonmetal coordination as an active site for ORR and pave a way for bottom-up design of novel electrocatalysts containing M-O 6 coordination.

Solwnd: A 3D Compressible MHD Code for Solar Wind Studies. Version 1.0: Cartesian Coordinates

NASA Technical Reports Server (NTRS)

Deane, Anil E.

1996-01-01

Solwnd 1.0 is a three-dimensional compressible MHD code written in Fortran for studying the solar wind. Time-dependent boundary conditions are available. The computational algorithm is based on Flux Corrected Transport and the code is based on the existing code of Zalesak and Spicer. The flow considered is that of shear flow with incoming flow that perturbs this base flow. Several test cases corresponding to pressure balanced magnetic structures with velocity shear flow and various inflows including Alfven waves are presented. Version 1.0 of solwnd considers a rectangular Cartesian geometry. Future versions of solwnd will consider a spherical geometry. Some discussions of this issue is presented.

Coulomb branches with complex singularities

NASA Astrophysics Data System (ADS)

Argyres, Philip C.; Martone, Mario

2018-06-01

We construct 4d superconformal field theories (SCFTs) whose Coulomb branches have singular complex structures. This implies, in particular, that their Coulomb branch coordinate rings are not freely generated. Our construction also gives examples of distinct SCFTs which have identical moduli space (Coulomb, Higgs, and mixed branch) geometries. These SCFTs thus provide an interesting arena in which to test the relationship between moduli space geometries and conformal field theory data. We construct these SCFTs by gauging certain discrete global symmetries of N = 4 superYang-Mills (sYM) theories. In the simplest cases, these discrete symmetries are outer automorphisms of the sYM gauge group, and so these theories have lagrangian descriptions as N = 4 sYM theories with disconnected gauge groups.

Conformal mapping and bound states in bent waveguides

NASA Astrophysics Data System (ADS)

Sadurní, E.; Schleich, W. P.

2010-12-01

Is it possible to trap a quantum particle in an open geometry? In this work we deal with the boundary value problem of the stationary Schroedinger (or Helmholtz) equation within a waveguide with straight segments and a rectangular bending. The problem can be reduced to a one-dimensional matrix Schroedinger equation using two descriptions: oblique modes and conformal coordinates. We use a corner-corrected WKB formalism to find the energies of the one-dimensional problem. It is shown that the presence of bound states is an effect due to the boundary alone, with no classical counterpart for this geometry. The conformal description proves to be simpler, as the coupling of transversal modes is not essential in this case.

Synthesis, Spectroscopic, and Antimicrobial Studies on Bivalent Nickel and Copper Complexes of Bis(thiosemicrbazone)

PubMed Central

Chandra, Sulekh; Raizada, Smriti; Tyagi, Monika; Gautam, Archana

2007-01-01

A series of metal complexes of Cu(II) and Ni(II) having the general composition [M(L)X2] with benzil bis(thiosemicarbazone) has been prepared and characterized by element chemical analysis, molar conductance, magnetic susceptibility measurements, and spectral (electronic, IR, EPR, mass) studies. The IR spectral data suggest the involvement of sulphur and azomethane nitrogen in coordination to the central metal ion. On the basis of spectral studies, an octahedral geometry has been assigned for Ni(II) complexes but a tetragonal geometry for Cu(II) complexes. The free ligand and its metal complexes have been tested in vitro against a number of microorganisms in order to assess their antimicrobial properties. PMID:18273385

Infrared spectroscopy of copper-resveratrol complexes: A joint experimental and theoretical study

NASA Astrophysics Data System (ADS)

Chiavarino, B.; Crestoni, M. E.; Fornarini, S.; Taioli, S.; Mancini, I.; Tosi, P.

2012-07-01

Infrared multiple-photon dissociation spectroscopy has been used to record vibrational spectra of charged copper-resveratrol complexes in the 3500-3700 cm-1 and 1100-1900 cm-1 regions. Minimum energy structures have been determined by density functional theory calculations using plane waves and pseudopotentials. In particular, the copper(I)-resveratrol complex presents a tetra-coordinated metal bound with two carbon atoms of the alkenyl moiety and two closest carbons of the adjoining resorcinol ring. For these geometries vibrational spectra have been calculated by using linear response theory. The good agreement between experimental and calculated IR spectra for the selected species confirms the overall reliability of the proposed geometries.

Fast and automatic depth control of iterative bone ablation based on optical coherence tomography data

NASA Astrophysics Data System (ADS)

Fuchs, Alexander; Pengel, Steffen; Bergmeier, Jan; Kahrs, Lüder A.; Ortmaier, Tobias

2015-07-01

Laser surgery is an established clinical procedure in dental applications, soft tissue ablation, and ophthalmology. The presented experimental set-up for closed-loop control of laser bone ablation addresses a feedback system and enables safe ablation towards anatomical structures that usually would have high risk of damage. This study is based on combined working volumes of optical coherence tomography (OCT) and Er:YAG cutting laser. High level of automation in fast image data processing and tissue treatment enables reproducible results and shortens the time in the operating room. For registration of the two coordinate systems a cross-like incision is ablated with the Er:YAG laser and segmented with OCT in three distances. The resulting Er:YAG coordinate system is reconstructed. A parameter list defines multiple sets of laser parameters including discrete and specific ablation rates as ablation model. The control algorithm uses this model to plan corrective laser paths for each set of laser parameters and dynamically adapts the distance of the laser focus. With this iterative control cycle consisting of image processing, path planning, ablation, and moistening of tissue the target geometry and desired depth are approximated until no further corrective laser paths can be set. The achieved depth stays within the tolerances of the parameter set with the smallest ablation rate. Specimen trials with fresh porcine bone have been conducted to prove the functionality of the developed concept. Flat bottom surfaces and sharp edges of the outline without visual signs of thermal damage verify the feasibility of automated, OCT controlled laser bone ablation with minimal process time.

The National Grid Project: A system overview

NASA Technical Reports Server (NTRS)

Gaither, Adam; Gaither, Kelly; Jean, Brian; Remotigue, Michael; Whitmire, John; Soni, Bharat; Thompson, Joe; Dannenhoffer,, John; Weatherill, Nigel

1995-01-01

The National Grid Project (NGP) is a comprehensive numerical grid generation software system that is being developed at the National Science Foundation (NSF) Engineering Research Center (ERC) for Computational Field Simulation (CFS) at Mississippi State University (MSU). NGP is supported by a coalition of U.S. industries and federal laboratories. The objective of the NGP is to significantly decrease the amount of time it takes to generate a numerical grid for complex geometries and to increase the quality of these grids to enable computational field simulations for applications in industry. A geometric configuration can be discretized into grids (or meshes) that have two fundamental forms: structured and unstructured. Structured grids are formed by intersecting curvilinear coordinate lines and are composed of quadrilateral (2D) and hexahedral (3D) logically rectangular cells. The connectivity of a structured grid provides for trivial identification of neighboring points by incrementing coordinate indices. Unstructured grids are composed of cells of any shape (commonly triangles, quadrilaterals, tetrahedra and hexahedra), but do not have trivial identification of neighbors by incrementing an index. For unstructured grids, a set of points and an associated connectivity table is generated to define unstructured cell shapes and neighboring points. Hybrid grids are a combination of structured grids and unstructured grids. Chimera (overset) grids are intersecting or overlapping structured grids. The NGP system currently provides a user interface that integrates both 2D and 3D structured and unstructured grid generation, a solid modeling topology data management system, an internal Computer Aided Design (CAD) system based on Non-Uniform Rational B-Splines (NURBS), a journaling language, and a grid/solution visualization system.

Coordinates of features on the Galilean satellites

NASA Technical Reports Server (NTRS)

Davies, M. E.; Katayama, F. Y.

1980-01-01

The coordinate systems of each of the Galilean satellites are defined and coordinates of features seen in the Voyager pictures of these satellites are presented. The control nets of the satellites were computed by means of single block analytical triangulations. The normal equations were solved by the conjugate iterative method which is convenient and which converges rapidly as the initial estimates of the parameters are very good.

Modeling the Thermosphere as a Driven-Dissipative Thermodynamic System

DTIC Science & Technology

2013-03-01

8 Figure 2: Illustration of the geocentric solar magnetospheric coordinate system............15 Figure 3: Diagram of the...magnetic field in the z direction, Bz and the length of time Bz is in the negative z direction. The z direction is defined by Geocentric Solar...Magnetospheric (GSM) coordinates shown in Figure 2. Figure 2: Illustration of the geocentric solar magnetospheric (GSM) coordinate system. The origin is

Acute Lung Injury: Making Injured Lungs Perform Better and Rebuilding Healthy Lungs

DTIC Science & Technology

2010-07-01

Informed consent will be obtained by the study coordinator/respiratory therapist from legally authorized representatives (defined as a subject’s...will be identified by the primary intensive care unit team, who will notify the study coordinator/respiratory therapist . The study coordinator is a...registered respiratory therapist with human subjects research training and qualifications for obtaining consent, clinical monitoring, arterial blood

Structures of plutonium coordination compounds: A review of past work, recent single crystal x-ray diffraction results, and what we're learning about plutonium coordination chemistry

NASA Astrophysics Data System (ADS)

Neu, M. P.; Matonic, J. H.; Smith, D. M.; Scott, B. L.

2000-07-01

The compounds we have isolated and characterized include plutonium(III) and plutonium(IV) bound by ligands with a range of donor types and denticity (halide, phosphine oxide, hydroxamate, amine, sulfide) in a variety of coordination geometries. For example, we have obtained the first X-ray structure of Pu(III) complexed by a soft donor ligand. Using a "one pot" synthesis beginning with Pu metal strips and iodine in acetonitrile and adding trithiacyclononane we isolated the complex, PuI3(9S3)(MeCN)2 (Figure 1). On the other end of the coordination chemistry spectrum, we have obtained the first single crystal structure of the Pu(IV) hexachloro anion (Figure 2). Although this species has been used in plutonium purification via anion exchange chromatography for decades, the bond distances and exact structure were not known. We have also characterized the first plutonium-biomolecule complex, Pu(IV) bound by the siderophore desferrioxamine E.In this presentation we will review the preparation, structures, and importance of previously known coordination compounds and of those we have recently isolated. We will show the coordination chemistry of plutonium is rich and varied, well worth additional exploration.

Whoever Doesn't HOP Must Be Superior: The Russian Left-Periphery and the Emergence of Superiority

ERIC Educational Resources Information Center

Scott, Tatiana V.

2012-01-01

This dissertation maps the left-periphery of the Russian language, presenting a new geometry of Russian main and subordinate clauses in order to account for a number of phenomena: single and multiple wh-constructions, sluicing constructions, and coordinate multiple wh-constructions (CMW), as well as to predict various occurring word-orders.…

trans-Bis(1-cyclo­hexyl­pyrrolidin-2-one)dinitratopalladium(II)

PubMed Central

Takahashi, Yuya; Ikeda, Yasuhisa

2009-01-01

In the title compound, [Pd(NO3)2(C10H17NO)2], the PdII centre is located on an inversion center and is coordinated in a square-planar geometry by two O atoms of the monodentate nitrate groups and two carbonyl O atoms of the 1-cyclo­hexyl­pyrrolidin-2-one ligands. PMID:21578576

Feasibility Analysis on the Utilization of the Iridium Satellite Communications Network for Resident Space Objects in Low Earth Orbit

DTIC Science & Technology

2013-03-21

Coordinate System (from STK ) .................................. 15 Figure 7. Iridium Satellite Viewing Geometry from Ground User...44 Figure 15. Iridium Constellation Model in STK with Single FOV Spot Beams ............. 58 Figure 16...60 Table 11. Numeric RAAN Values Represented as Two Categoric Factors .................... 67 Table 12. Spacecraft RAAN Values in STK

Quaternions in computer vision and robotics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pervin, E.; Webb, J.A.

1982-01-01

Computer vision and robotics suffer from not having good tools for manipulating three-dimensional objects. Vectors, coordinate geometry, and trigonometry all have deficiencies. Quaternions can be used to solve many of these problems. Many properties of quaternions that are relevant to computer vision and robotics are developed. Examples are given showing how quaternions can be used to simplify derivations in computer vision and robotics.

New copper complexes with bipyrazolic ligands: Synthesis, characterization and evaluation of the antibacterial and catalytic properties

NASA Astrophysics Data System (ADS)

Harit, Tarik; Abouloifa, Houssam; Tillard, Monique; Eddike, Driss; Asehraou, Abdeslam; Malek, Fouad

2018-07-01

The synthesis of new bipyrazolic ligands functionalized by carboxyl groups, namely 3-Bis(3‧-carboxyl-5‧-methyl-l'-pyrazolyl) propan-2-ol (L1) and 1,3-Bis(3‧-carboxyl-5‧-methyl-l '-pyrazolyl),2-methyl propane (L2) is reported. Their corresponding [C13H15CuN4O5] (CuL1) and [C14H16CuN4O4] (CuL2) copper (II) complexes are also elaborated and characterized by elemental analysis, FTIR an UV-visible spectroscopy. The crystal structure of the CuL1 complex confirms that copper atom is 4-coordinated, in a distorted square planar geometry within the molecule, and achieves its coordination through weak intermolecular interactions leading to two dimensional slabs. This geometry is in agreement with UV-visible results which also evidence that structure of complexes are affected in DMSO in contrast to methanol. No antibacterial activity against all the tested bacterial strains has been found for the Cu (II) complexes. By contrast, CuL1 is characterized with good catalytic properties in the air-oxidation of catechol substrate to quinone.

Structural, electrochemical characterization and SOD mimic activities of 1D chain or 3D network encouraged by unique μ2-bridging by adipate ion in mixed ligand complexes containing α-diimine as auxiliary ligand

NASA Astrophysics Data System (ADS)

Siddiqi, Zafar A.; Sharma, Prashant K.; Shahid, M.; Kumar, Sarvendra; Anjuli; Siddique, Armeen

The present ternary complexes [Cu(ada)(phen)(H2O)]·2H2O (1), [Co2(ada)2(phen)2(H2O)2] (2) and [{Cu(ada)3(bipy)}n·3nH2O] (3) (H2ada = adipic acid, phen = 1,10-phenanthroline and bipy = 2,2'-bipyridine) obtained under varying experimental conditions were characterized by spectral, electrochemical and thermal studies. The bonding modes and the spatial arrangements of the carboxylate dianion around the metal ions have been investigated employing FTIR, EPR and X-ray crystallographic studies. Present data revealed a six coordinate distorted octahedral geometry for 2 with a = 8.068, b = 9.788, c = 11.788 Å, α = 70.464, β = 75.109, γ = 72.063° and a five coordinate square pyramidal geometry for 3 with a = 9.509, b = 9.912, c = 12.656 Å, α = 70.486, β = 73.604, γ = 75.162°. The superoxide dismutase (SOD) mimic activities of the complexes are in the order 1 > 3 > 2.

Estimating the Earth's geometry, rotation and gravity field using a multi-satellite SLR solution

NASA Astrophysics Data System (ADS)

Stefka, V.; Blossfeld, M.; Mueller, H.; Gerstl, M.; Panafidina, N.

2012-12-01

Satellite Laser Ranging (SLR) is the unique technique to determine station coordinates, Earth Orientation Parameter (EOP) and Stokes coefficients of the Earth's gravity field in one common adjustment. These parameters form the so called "three pillars" (Plag & Pearlman, 2009) of the Global Geodetic Observing System (GGOS). In its function as official analysis center of the International Laser Ranging Service (ILRS), DGFI is developing and maintaining software to process SLR observations called "DGFI Orbit and Geodetic parameter estimation Software" (DOGS). The software is used to analyze SLR observations and to compute multi-satellite solutions. To take benefit of different orbit performances (e.g. inclination and altitude), a solution using ten different spherical satellites (ETALON1/2, LAGEOS1/2, STELLA, STARLETTE, AJISAI, LARETS, LARES, BLITS) covering the period of 12 years of observations is computed. The satellites are relatively weighted using a variance component estimation (VCE). The obtained weights are analyzed w.r.t. the potential of the satellite to monitor changes in the Earths geometry, rotation and gravity field. The estimated parameters (station coordinates and EOP) are validated w.r.t. official time series of the IERS. The Stokes coefficients are compared to recent gravity field solutions.

DESIGN OF TWO-DIMENSIONAL SUPERSONIC TURBINE ROTOR BLADES WITH BOUNDARY-LAYER CORRECTION

NASA Technical Reports Server (NTRS)

Goldman, L. J.

1994-01-01

A computer program has been developed for the design of supersonic rotor blades where losses are accounted for by correcting the ideal blade geometry for boundary layer displacement thickness. The ideal blade passage is designed by the method of characteristics and is based on establishing vortex flow within the passage. Boundary-layer parameters (displacement and momentum thicknesses) are calculated for the ideal passage, and the final blade geometry is obtained by adding the displacement thicknesses to the ideal nozzle coordinates. The boundary-layer parameters are also used to calculate the aftermixing conditions downstream of the rotor blades assuming the flow mixes to a uniform state. The computer program input consists essentially of the rotor inlet and outlet Mach numbers, upper- and lower-surface Mach numbers, inlet flow angle, specific heat ratio, and total flow conditions. The program gas properties are set up for air. Additional gases require changes to be made to the program. The computer output consists of the corrected rotor blade coordinates, the principal boundary-layer parameters, and the aftermixing conditions. This program is written in FORTRAN IV for batch execution and has been implemented on an IBM 7094. This program was developed in 1971.

Using Parameters of Dynamic Pulse Function for 3d Modeling in LOD3 Based on Random Textures

NASA Astrophysics Data System (ADS)

Alizadehashrafi, B.

2015-12-01

The pulse function (PF) is a technique based on procedural preprocessing system to generate a computerized virtual photo of the façade with in a fixed size square(Alizadehashrafi et al., 2009, Musliman et al., 2010). Dynamic Pulse Function (DPF) is an enhanced version of PF which can create the final photo, proportional to real geometry. This can avoid distortion while projecting the computerized photo on the generated 3D model(Alizadehashrafi and Rahman, 2013). The challenging issue that might be handled for having 3D model in LoD3 rather than LOD2, is the final aim that have been achieved in this paper. In the technique based DPF the geometries of the windows and doors are saved in an XML file schema which does not have any connections with the 3D model in LoD2 and CityGML format. In this research the parameters of Dynamic Pulse Functions are utilized via Ruby programming language in SketchUp Trimble to generate (exact position and deepness) the windows and doors automatically in LoD3 based on the same concept of DPF. The advantage of this technique is automatic generation of huge number of similar geometries e.g. windows by utilizing parameters of DPF along with defining entities and window layers. In case of converting the SKP file to CityGML via FME software or CityGML plugins the 3D model contains the semantic database about the entities and window layers which can connect the CityGML to MySQL(Alizadehashrafi and Baig, 2014). The concept behind DPF, is to use logical operations to project the texture on the background image which is dynamically proportional to real geometry. The process of projection is based on two vertical and horizontal dynamic pulses starting from upper-left corner of the background wall in down and right directions respectively based on image coordinate system. The logical one/zero on the intersections of two vertical and horizontal dynamic pulses projects/does not project the texture on the background image. It is possible to define priority for each layer. For instance the priority of the door layer can be higher than window layer which means that window texture cannot be projected on the door layer. Orthogonal and rectified perpendicular symmetric photos of the 3D objects that are proportional to the real façade geometry must be utilized for the generation of the output frame for DPF. The DPF produces very high quality and small data size of output image files in quite smaller dimension compare with the photorealistic texturing method. The disadvantage of DPF is its preprocessing method to generate output image file rather than online processing to generate the texture within the 3D environment such as CityGML. Furthermore the result of DPF can be utilized for 3D model in LOD2 rather than LOD3. In the current work the random textures of the window layers are created based on parameters of DPF within Ruby console of SketchUp Trimble to generate the deeper geometries of the windows and their exact position on the façade automatically along with random textures to increase Level of Realism (LoR)(Scarpino, 2010). As the output frame in DPF is proportional to real geometry (height and width of the façade) it is possible to query the XML database and convert them to units such as meter automatically. In this technique, the perpendicular terrestrial photo from the façade is rectified by employing projective transformation based on the frame which is in constrain proportion to real geometry. The rectified photos which are not suitable for texturing but necessary for measuring, can be resized in constrain proportion to real geometry before measuring process. Height and width of windows, doors, horizontal and vertical distance between windows from upper left corner of the photo dimensions of doors and windows are parameters that should be measured to run the program as a plugins in SketchUp Trimble. The system can use these parameters and texture file names and file paths to create the façade semi-automatically. To avoid leaning geometry the textures of windows, doors and etc, should be cropped and rectified from perpendicular photos, so that they can be used in the program to create the whole façade along with its geometries. Texture enhancement should be done in advance such as removing disturbing objects, exposure setting, left-right up-down transformation, and so on. In fact, the quality, small data size, scale and semantic database for each façade are the prominent advantages of this method.

A Rapid Coordinate Transformation Method Applied in Industrial Robot Calibration Based on Characteristic Line Coincidence.

PubMed

Liu, Bailing; Zhang, Fumin; Qu, Xinghua; Shi, Xiaojia

2016-02-18

Coordinate transformation plays an indispensable role in industrial measurements, including photogrammetry, geodesy, laser 3-D measurement and robotics. The widely applied methods of coordinate transformation are generally based on solving the equations of point clouds. Despite the high accuracy, this might result in no solution due to the use of ill conditioned matrices. In this paper, a novel coordinate transformation method is proposed, not based on the equation solution but based on the geometric transformation. We construct characteristic lines to represent the coordinate systems. According to the space geometry relation, the characteristic line scan is made to coincide by a series of rotations and translations. The transformation matrix can be obtained using matrix transformation theory. Experiments are designed to compare the proposed method with other methods. The results show that the proposed method has the same high accuracy, but the operation is more convenient and flexible. A multi-sensor combined measurement system is also presented to improve the position accuracy of a robot with the calibration of the robot kinematic parameters. Experimental verification shows that the position accuracy of robot manipulator is improved by 45.8% with the proposed method and robot calibration.

Poly[tetra­aqua­(μ6-9,10-dioxo-9,10-dihydro­anthracene-1,4,5,8-tetra­carboxyl­ato)dimanganese(II)

PubMed Central

Xu, Rui; Liu, Jian-Lan

2012-01-01

The title complex, [Mn2(C18H4O10)(H2O)4]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. PMID:22807779

A Rapid Coordinate Transformation Method Applied in Industrial Robot Calibration Based on Characteristic Line Coincidence

PubMed Central

Liu, Bailing; Zhang, Fumin; Qu, Xinghua; Shi, Xiaojia

2016-01-01

Coordinate transformation plays an indispensable role in industrial measurements, including photogrammetry, geodesy, laser 3-D measurement and robotics. The widely applied methods of coordinate transformation are generally based on solving the equations of point clouds. Despite the high accuracy, this might result in no solution due to the use of ill conditioned matrices. In this paper, a novel coordinate transformation method is proposed, not based on the equation solution but based on the geometric transformation. We construct characteristic lines to represent the coordinate systems. According to the space geometry relation, the characteristic line scan is made to coincide by a series of rotations and translations. The transformation matrix can be obtained using matrix transformation theory. Experiments are designed to compare the proposed method with other methods. The results show that the proposed method has the same high accuracy, but the operation is more convenient and flexible. A multi-sensor combined measurement system is also presented to improve the position accuracy of a robot with the calibration of the robot kinematic parameters. Experimental verification shows that the position accuracy of robot manipulator is improved by 45.8% with the proposed method and robot calibration. PMID:26901203

Two-dimensional analytical modeling of a linear variable filter for spectral order sorting.

PubMed

Ko, Cheng-Hao; Wu, Yueh-Hsun; Tsai, Jih-Run; Wang, Bang-Ji; Chakraborty, Symphony

2016-06-10

A two-dimensional thin film thickness model based on the geometry of a commercial coater which can calculate more effectively the profiles of linear variable filters (LVFs) has been developed. This is done by isolating the substrate plane as an independent coordinate (local coordinate), while the rotation and translation matrices are used to establish the coordinate transformation and combine the characteristic vector with the step function to build a borderline which can conclude whether the local mask will block the deposition or not. The height of the local mask has been increased up to 40 mm in the proposed model, and two-dimensional simulations are developed to obtain a thin film profile deposition on the substrate inside the evaporation chamber to achieve the specific request of producing a LVF zone width in a more economical way than previously reported [Opt. Express23, 5102 (2015)OPEXFF1094-408710.1364/OE.23.005102].

Measurement of micro gears with a touch-trigger probe

NASA Astrophysics Data System (ADS)

Liu, YenChih; Chang, Kai-Hsiung; An, Nia-Chun; Yan, Sheng-Zhan; Tsai, Hsiu-An

2013-01-01

The measurement of micro gears with a touch-trigger probe will be introduced in this paper. Due to the small size and complex geometry of micro gears, it is difficult to measure them by traditional instruments like coordinate measuring machines (CMM) or laser displacement sensors. This study focuses on this topic and proposes an approach to measure the three dimensional profile of micro gears. The methodology is based on coordinate measurement. A special touch-trigger probe which detects the moment of contact is employed in the measuring system. The diameter of the probe tip is smaller than 2µm and therefore small enough for measuring micro structures. All the calibration and error compensation for the measuring system are discussed in the view of micro metrology. The comparison of measured profiles from both coordinate and image measurement is discussed. Results of experiments show that the proposed approach is worth of further development in the future.

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

PubMed

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)].

Beyond the Niche: Tissue-Level Coordination of Stem Cell Dynamics

PubMed Central

O’Brien, Lucy Erin; Bilder, David

2014-01-01

Adult animals rely on populations of stem cells to ensure organ function throughout their lifetime. Stem cells are governed by signals from stem cell niches, and much is known about how single niches promote stemness and direct stem cell behavior. However, most organs contain a multitude of stem cell–niche units, which are often distributed across the entire expanse of the tissue. Beyond the biology of individual stem cell–niche interactions, the next challenge is to uncover the tissue-level processes that orchestrate spatial control of stem-based renewal, repair, and remodeling throughout a whole organ. Here we examine what is known about higher order mechanisms for interniche coordination in epithelial organs, whose simple geometry offers a promising entry point for understanding the regulation of niche number, distribution, and activity. We also consider the potential existence of stem cell territories and how tissue architecture may influence niche coordination. PMID:23937350

Synthesis of square-planar aluminum(III) complexes.

PubMed

Thompson, Emily J; Myers, Thomas W; Berben, Louise A

2014-12-15

The synthesis of two four-coordinate and square planar (SP) complexes of aluminum(III) is presented. Reaction of a phenyl-substituted bis(imino)pyridine ligand that is reduced by two electrons, Na2((Ph)I2P(2-)), with AlCl3 afforded five-coordinate [((Ph)I2P(2-))Al(THF)Cl] (1). Square-planar [((Ph)I2P(2-))AlCl] (2) was obtained by performing the same reaction in diethyl ether followed by lyphilization of 2 from benzene. The four-coordinate geometry index for 2, τ4, is 0.22, where 0 would be a perfectly square-planar molecule. The analogous aluminum hydride complex, [((Ph)I2P(2-))AlH] (3), is also square-planar, and was characterized crystallographically and has τ4=0.13. Both 2 and 3 are Lewis acidic and bind 2,6-lutidine. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

(18-Crown-6)potassium [(1,2,5,6-η)-cyclo-octa-1,5-diene][(1,2,3,4-η)-naph-tha-lene]-ferrate(-I).

PubMed

Brennessel, William W; Ellis, John E

2012-10-01

The title salt, [K(C(12)H(24)O(6))][Fe(C(8)H(12))(C(10)H(8))], is the only known naphthalene complex containing iron in a formally negative oxidation state. Each (naphthalene)(1,5-cod)ferrate(-I) anion is in contact with one (18-crown-6)potassium cation via K⋯C contacts to the outer four carbon atoms of the naphthalene ligand (cod = 1,5-cyclo-octa-diene, 18-crown-6 = 1,4,7,10,13,16-hexa-oxacyclo-octa-deca-ne). When using the midpoints of the coordinating olefin bonds, the overall geometry of the coordination sphere around iron can be best described as distorted tetra-hedral. The naphthalene fold angle between the plane of the iron-coordinating butadiene unit and the plane containing the exo-benzene moiety is 19.2 (1)°.

Cooperative Education. Instructor Coordinator's Manual.

ERIC Educational Resources Information Center

Farrow, Shirley

Designed to provide an introduction to North Lake College's (NLC's) Cooperative Education Program, this manual contains information for the instructor/coordinator regarding the Dallas County Community College District's co-op policies and NLC's operational procedures and forms. First, section 1 defines cooperative education, states NLC's…

Components for digitally controlled aircraft engines

NASA Technical Reports Server (NTRS)

Meador, J. D.

1981-01-01

Control system components suitable for use in digital electronic control systems are defined. Compressor geometry actuation concepts and fuel handling system concepts suitable for use in large high performance turbofan/turbojet engines are included. Eight conceptual system designs were formulated for the actuation of the compressor geometry. Six conceptual system designs were formulated for the engine fuel handling system. Assessment criteria and weighting factors were established and trade studies performed on their candidate systems to establish the relative merits of the various concepts. Fuel pumping and metering systems for small turboshaft engines were also studied. Seven conceptual designs were formulated, and trade studies performed. A simplified bypassing fuel metering scheme was selected and a preliminary design defined.

Evolution of Geometric Sensitivity Derivatives from Computer Aided Design Models

NASA Technical Reports Server (NTRS)

Jones, William T.; Lazzara, David; Haimes, Robert

2010-01-01

The generation of design parameter sensitivity derivatives is required for gradient-based optimization. Such sensitivity derivatives are elusive at best when working with geometry defined within the solid modeling context of Computer-Aided Design (CAD) systems. Solid modeling CAD systems are often proprietary and always complex, thereby necessitating ad hoc procedures to infer parameter sensitivity. A new perspective is presented that makes direct use of the hierarchical associativity of CAD features to trace their evolution and thereby track design parameter sensitivity. In contrast to ad hoc methods, this method provides a more concise procedure following the model design intent and determining the sensitivity of CAD geometry directly to its respective defining parameters.

Shape-tailored polymer colloids on the road to become structural motifs for hierarchically organized materials.

PubMed

Plüisch, Claudia Simone; Wittemann, Alexander

2013-12-01

Anisometric polymer colloids are likely to behave differently when compared with centrosymmetric particles. Their study may not only shine new light on the organization of matter; they may also serve as building units with specific symmetries and complexity to build new materials from them. Polymer colloids of well-defined complex geometries can be obtained by packing a limited number of spherical polymer particles into clusters with defined configurations. Such supracolloidal architectures can be fabricated at larger scales using narrowly dispersed emulsion droplets as templates. Assemblies built from at least two different types of particles as elementary building units open perspectives in selective targeting of colloids with specific properties, aiming for mesoscale building blocks with tailor-made morphologies and multifunctionality. Polymer colloids with defined geometries are also ideal to study shape-dependent properties such as the diffusion of complex particles. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Free-form geometric modeling by integrating parametric and implicit PDEs.

PubMed

Du, Haixia; Qin, Hong

2007-01-01

Parametric PDE techniques, which use partial differential equations (PDEs) defined over a 2D or 3D parametric domain to model graphical objects and processes, can unify geometric attributes and functional constraints of the models. PDEs can also model implicit shapes defined by level sets of scalar intensity fields. In this paper, we present an approach that integrates parametric and implicit trivariate PDEs to define geometric solid models containing both geometric information and intensity distribution subject to flexible boundary conditions. The integrated formulation of second-order or fourth-order elliptic PDEs permits designers to manipulate PDE objects of complex geometry and/or arbitrary topology through direct sculpting and free-form modeling. We developed a PDE-based geometric modeling system for shape design and manipulation of PDE objects. The integration of implicit PDEs with parametric geometry offers more general and arbitrary shape blending and free-form modeling for objects with intensity attributes than pure geometric models.

Geometric Constraints on Human Speech Sound Inventories

PubMed Central

Dunbar, Ewan; Dupoux, Emmanuel

2016-01-01

We investigate the idea that the languages of the world have developed coherent sound systems in which having one sound increases or decreases the chances of having certain other sounds, depending on shared properties of those sounds. We investigate the geometries of sound systems that are defined by the inherent properties of sounds. We document three typological tendencies in sound system geometries: economy, a tendency for the differences between sounds in a system to be definable on a relatively small number of independent dimensions; local symmetry, a tendency for sound systems to have relatively large numbers of pairs of sounds that differ only on one dimension; and global symmetry, a tendency for sound systems to be relatively balanced. The finding of economy corroborates previous results; the two symmetry properties have not been previously documented. We also investigate the relation between the typology of inventory geometries and the typology of individual sounds, showing that the frequency distribution with which individual sounds occur across languages works in favor of both local and global symmetry. PMID:27462296

Facilitation of the PED analysis of large molecules by using global coordinates.

PubMed

Jamróz, Michał H; Ostrowski, Sławomir; Dobrowolski, Jan Cz

2015-10-05

Global coordinates have been found to be useful in the potential energy distribution (PED) analyses of the following large molecules: [13]-acene and [33]-helicene. The global coordinate is defined based on much distanced fragments of the analysed molecule, whereas so far, the coordinates used in the analysis were based on stretchings, bendings, or torsions of the adjacent atoms. It has been shown that the PED analyses performed using the global coordinate and the classical ones can lead to exactly the same PED contributions. The global coordinates may significantly improve the facility of the analysis of the vibrational spectra of large molecules. Copyright © 2015 Elsevier B.V. All rights reserved.