Exact ground states of two-dimensional ±J Ising spin glasses

In this paper we study the problem of finding an exact ground state of a two-dimensional ±J Ising spin glass on a square lattice with nearest neighbor interactions and periodic boundary conditions when there is a concentrationp of negative bonds, withp ranging between 0.1 and 0.9. With our exact algorithm we can determine ground states of grids of sizes up to 50×50 in a moderate amount of computation time (up to 1 hr each) for several values ofp. For the ground-state energy of an infinite spin-glass system withp=0.5 we estimateE _0.5 =–1.4015±0.0008. We report on extensive computational tests based on more than 22,000 experiments.     

Steiner systems andn −1-isomorphisms

In this work we introduce the concept of n ^–1-isomorphism between Steiner systems (this coincides with the concept of isomorphism whenever n=1).Precisely two Steiner systems S₁ and S₂ are said to be n^–1-isomorphic if there exist n partial systems S _i ⁽¹⁾ ,...,S _i ⁽ⁿ⁾ contained in Si, i.{1,2},such that S ₁ ^(k) and S ₂ ^(k) are isomorphic for each k{1,..., n}.The n^–1-isomorphisms are also used to study nets replacements, see Ostrom [8], and to study the transformation methods of designs and other incidence structures introduced in [9] and generalized in [1] and [10].Work done under the auspicies of G.N.S.A.G.A. supported by 40% grants of M.U.R.S.T.     

Conformation of microcontact-printed proteins by atomic force microscopy molecular sizing

We investigated the structural changes occurring in proteins patterned via microcontact printing. This was done by molecular sizing using atomic force microscopy to observe the structure of printed individual metalloprotein molecules in the unlabeled and untreated states. We observed that the size of the printed proteins were more than 2-fold smaller than the native shape, which indicates that some deformations take place upon the contact-assisted adsorption on silanized silicon dioxide. This can be attributed to simultaneously occurring effects, and particularly to the sandwiching between surfaces of very different hydrophilic/hydrophobic properties during contact lithography.     

The evaluation map in field theory,sigma-models and strings I

The rôle of the evaluation map in anomaly calculations for field theory, sigma-models and strings is investigated. In this paper, anomalies in field theory (with and without a backgrounds connection), are obtained as pull-backs of suitable forms via evaluation maps. The cohomology of the group of gauge transformations is computed in terms of the cohomology of the base manifold and of the cohomology of the structure group. This allows us to clarify the different topological significance of gauge and gravitational anomalies. The relation between locality and universality is discussed and local cohomology is linked to the cohomology of classifying spaces. The problem of combining the locality requirement and the index theorem approach to anomalies is also examined. Anomaly cancellation in field theories derived from superstrings is analyzed and the relevant geometrical constraints are discussed.On leave of absence from Dipartimento di Fisica dell'Universitá di Padova and Istituto Nazionale di Fisica Nucleare, Sezione di PadovaWork supported in part by: Ministero Pubblica Istruzione (research project on Geometry and Physics)On leave of absence from Department of Mathematics, University of North Carolina, Chapel Hill, N.C. 27514. Work supported in part by N.S.F.     

An efficient discontinuous Galerkin method for aeroacoustic propagation

An efficient discontinuous Galerkin formulation is applied to the solution of the linearized Euler equations and the acoustic perturbation equations for the simulation of aeroacoustic propagation in two‐dimensional and axisymmetric problems, with triangular and quadrilateral elements. To improve computational efficiency, a new strategy of variable interpolation order is proposed in addition to a quadrature‐free approach and parallel implementation. Moreover, an accurate wall boundary condition is formulated on the basis of the solution of the Riemann problem for a reflective wall. Time discretization is based on a low dissipation formulation of a fourth‐order, low storage Runge–Kutta scheme. Along the far‐field boundaries a perfectly matched layer boundary condition is used. For the far‐field computations, the integral formulation of Ffowcs Williams and Hawkings is coupled with the near‐field solver. The efficiency and accuracy of the proposed variable order formulation is assessed for realistic geometries, namely sound propagation around a high‐lift airfoil and the Munt problem. Copyright © 2011 John Wiley & Sons, Ltd.     

Synthesis and characterization of copper(II) dithiocarbamate complexes involving pyrrole and ferrocenyl moieties and their utility for sensing anions and preparation of copper sulfide and copper–iron sulfide nanoparticles

Bis(N‐(pyrrol‐2‐ylmethyl)‐N‐butyldithiocarbamato‐S,S′)copper(II) ( 1 ), bis(N‐(pyrrol‐2‐ylmethyl)‐N‐(2‐phenylethyl)dithiocarbamato‐S,S′)copper(II) ( 2 ), bis(N‐methylferrocenyl‐N‐(2‐phenylethyl)dithiocarbamato‐S,S′)copper(II) ( 3 ) and bis(N‐furfuryl‐N‐methylferrocenyldithiocarbamato‐S,S′)copper(II) ( 4 ) were prepared and characterized using elemental analysis and infrared and UV–visible spectroscopies. X‐ray diffraction (XRD) studies on 3 show that each copper centre adopts the square planar geometry by the coordination of four sulfur atoms of the metalloligand N‐methylferrocenyl‐N‐(2‐phenylethyl)dithiocarbamate. The Cu? S distances are symmetrical and are in the range 2.293–2.305 Å. The supramolecular architecture in complex 3 is sustained in the solid state by C? H???π, C? H???S, Fe???Fe and H???H interactions. Density functional theory calculations were carried out for 3 . Anion (F^?, Cl^?, Br^? and I^?) binding studies with complex 1 were performed using cyclic voltammetry. Copper sulfide, copper–iron sulfide‐ 1 and copper–iron sulfide‐ 2 nanoparticles were prepared from complexes 2 , 3 and 4 , respectively, and they were characterized using powder XRD, transmission electron microscopy (TEM) and energy‐dispersive X‐ray, UV–visible, photoluminescence and infrared spectroscopies. TEM images of copper–iron sulfide‐ 1 and copper–iron sulfide‐ 2 reveal that the particles are spherical and oval shaped, respectively. Photocatalytic activities of as‐prepared nanoparticles were studied by decolourization of methylene blue and rhodamine‐B under UV light. It was found that copper–iron sulfide degrades methylene blue and rhodamine‐B much better than does copper sulfide.     

Semi‐preparative LC‐SPE‐cryoflow NMR for impurity identifications: use of mother liquor as a better source of impurities

Unambiguous structural elucidation of active pharmaceutical ingredients (API) impurities is a particularly challenging necessity of pharmaceutical development, particularly if the impurities are low level (0.1% level). In many cases, this requires acquiring high‐quality NMR data on a pure sample of each impurity. High‐quality, high signal‐to‐noise (S/N) one‐ and two‐dimensional NMR data can be obtained using liquid chromatography‐solid phase extraction‐cryoflow NMR (LC‐SPE‐cryoflow NMR) with a combination of semi‐preparative column for separation and mother liquor as a source of concentrated impurities. These NMR data, in conjunction with mass spectrometry data, allowed for quick and unambiguous structural elucidations of four impurities found at low level in the crystallized API but found at appreciable levels in the mother liquor that was used as the source for these impurities. These data show that semi‐preparative columns can be used at lower than ideal flow rates to facilitate trapping of HPLC components for LC‐SPE‐cryoflow NMR analysis without compromising chromatographic resolution. Also, despite the complex chromatography encountered with the use of mother liquor as a source of impurities, acceptably pure analytes were obtained for acquiring NMR data for unambiguous structure elucidations. Copyright © 2013 John Wiley & Sons, Ltd.     

Low coercive field and conducting nanocomposite formed by Fe3O4 and poly(thiophene)

Magnetite and poly(thiophene) composites have been produced by in situ monomer oxidation. Fourier transform infrared (FTIR) and X-ray diffraction (XRD) confirmed the presence of Fe₃O₄ as particle agglomerates ranging from 15 to ca. 54 nm in size. Transmission electron micrographs (TEMs) revealed a face-to-face structure in both the pure magnetite and the nanocomposite. Typical superparamagnetic (ferrimagnetic) curves have been observed, whereas the relatively weak magnetic field employed in measurement, 200 Oe, was sufficient to split the curves completely. Zero field cooling (ZFC) and field cooling (FC) curves coincide only above room temperature, indicating that the characteristic blocking temperature (T_B) for superparamagnetic particles in this assembly is above room temperature.     

Synthesis,spectra, crystal structures and anticancer studies of 26‐membered macrocyclic dibutyltin(IV) dithiocarbamate complexes: Single‐source precursors for tin sulfide nanoparticles

Four new macrocyclic dinuclear dibutyltin(IV) dithiocarbamate complexes of the type [Bu₂Sn(dtc)]₂, where dtc = hexane‐1,6‐diylbis(4‐fluorobenzyldithiocarbamate) anion ( 1 ), hexane‐1,6‐diylbis(4‐chlorobenzyldithiocarbamate) anion ( 2 ), hexane‐1,6‐diylbis(furfuryldithiocarbamate) anion ( 3 ) and hexane‐1,6‐diylbis(pyrrole‐2‐ylmethyldithiocarbamate) anion ( 4 ), have been prepared. The dithiocarbamate ligands efficiently self‐assemble with Bu₂Sn(IV) to form bimetallic 26‐membered macrocycles. All the complexes have been characterized using elemental analysis, infrared and NMR (¹H and ¹³C) spectroscopies and X‐ray crystallography. Single‐crystal X‐ray diffraction analysis of all the complexes confirms the formation of the dinuclear metallomacrocycles in which dithiocarbamate ligands are asymmetrically bound to the tin atoms. The coordination sphere around the tin atom in 1 – 4 can be described as a skew trapezoidal bipyramid. The dimensions of the cavity of the macrocycles of 1 – 4 are ca 8.0 × 9.0 Å². Complexes 1 – 4 were evaluated for their in vitro anticancer activity against MCF‐7 and HL‐60 cells. Complexes 1 and 2 are more active against MCF‐7 and HL‐60. Thermal decomposition of 1 and 4 yielded tin sulfides. They were characterized using powder X‐ray diffraction (PXRD), high‐resolution transmission electron microscopy and UV diffuse reflectance and energy‐dispersive X‐ray spectroscopies. PXRD studies reveal that the as‐prepared tin sulfides are composed of orthorhombic phase of SnS.