Graded IR Filters: Distinguishing Between Single and Multipoint NO2 center dot center dot center dot I Halogen Bonded Supramolecular Synthons (P, Q, and R Synthons)

The NO2 center dot center dot center dot I supramolecular synthon is a halogen bonded recognition pattern that is present in the crystal structures of many compounds that contain these functional groups. These synthons have been previously distinguished as P, Q, and R types using topological and geometrical criteria. A five step IR spectroscopic sequence is proposed here to distinguish between these synthon types in solid samples. Sets of known compounds that contain the P, Q, and R synthons are first taken to develop IR spectroscopic identifiers for them. The identifiers are then used to create graded IR filters that sieve the synthons. These filters contain signatures of the individual NO2 center dot center dot center dot I synthons and may be applied to distinguish between P, Q, and R synthon varieties. They are also useful to identify synthons that are of a borderline character, synthons in disordered structures wherein the crystal structure in itself is not sufficient to distinguish synthon types, and in the identification of the NO2 center dot center dot center dot I synthons in compounds with unknown crystal structures. This study establishes clear differences for the three different geometries P, Q, and Rand in the chemical differences in the intermolecular interactions contained in the synthons. Our IR method can be conveniently employed when single crystals are not readily available also in high throughput analysis. It is possible that such identification may also be adopted as an input for crystal structure prediction analysis of compounds with unknown crystal structures.

DC-Bias-Superposition Characteristics of Ni0.4Zn0.2Mn0.4Fe2O4 Nanopowders Synthesized by Auto-Combustion

Ni0.4Zn0.2Mn0.4Fe2O4 nanopowders were prepared by auto-combustion method. The as-synthesized powders were characterized using X-ray diffraction (XRD) and thermo-gravimetric-differential thermal analysis (TG-DTA), and the powders were densified at different temperatures 400 degrees C, 500 degrees C, 600 degrees C and 700 degrees C/4 hrs using conventional sintering method. The sintered samples were characterized by XRD and transmission electron microscope (TEM). The bulk densities of the samples were increased with an increase of sintering temperature. The grain sizes of all the samples vary in between 18 nm to 30 nm. The hysteresis loops show high saturation magnetization and low coercivity, indicates that it is a soft material. The incremental permeability (permeability with magnetic field superposition) was influenced by both Delta M and H-c. A sample with higher initial permeability and favoured the attainment of a higher incremental permeability. The Q-factor was mainly determined by the sintered density and microstructure. To summarize, a uniform and dense microstructure with relatively small average grain size is favourable for obtaining better dc-bias-superposition characteristics, including permeability and Q-factor.

An enantiodivergent protocol from R-(-)-carvone: synthesis of dihydroagarofuran sesquiterpenoid 1-deacetoxy-ent-orbiculin A

A strategy for achieving enantiodivergency from R-(-)-carvone in the context of synthesis of eudesmanes and dihydroagarofurans is disclosed, which involves, among other things, sequential setting of the C10 quaternary centre and recreation of the desired C7 isopropyl stereochemistry to enter the antipodal series. A synthesis of 1-deacetoxy-ent-orbiculin has been achieved as a demonstration of the effectiveness and applicability of this approach. (C) 2015 Elsevier Ltd. All rights reserved.

Markov chains, R-trivial monoids and representation theory

We develop a general theory of Markov chains realizable as random walks on R-trivial monoids. It provides explicit and simple formulas for the eigenvalues of the transition matrix, for multiplicities of the eigenvalues via Mobius inversion along a lattice, a condition for diagonalizability of the transition matrix and some techniques for bounding the mixing time. In addition, we discuss several examples, such as Toom-Tsetlin models, an exchange walk for finite Coxeter groups, as well as examples previously studied by the authors, such as nonabelian sandpile models and the promotion Markov chain on posets. Many of these examples can be viewed as random walks on quotients of free tree monoids, a new class of monoids whose combinatorics we develop.

A Statistical Model of Current Loops and Magnetic Monopoles

We formulate a natural model of loops and isolated vertices for arbitrary planar graphs, which we call the monopole-dimer model. We show that the partition function of this model can be expressed as a determinant. We then extend the method of Kasteleyn and Temperley-Fisher to calculate the partition function exactly in the case of rectangular grids. This partition function turns out to be a square of a polynomial with positive integer coefficients when the grid lengths are even. Finally, we analyse this formula in the infinite volume limit and show that the local monopole density, free energy and entropy can be expressed in terms of well-known elliptic functions. Our technique is a novel determinantal formula for the partition function of a model of isolated vertices and loops for arbitrary graphs.

Taming Control Divergence in GPUs through Control Flow Linearization

Branch divergence is a very commonly occurring performance problem in GPGPU in which the execution of diverging branches is serialized to execute only one control flow path at a time. Existing hardware mechanism to reconverge threads using a stack causes duplicate execution of code for unstructured control flow graphs. Also the stack mechanism cannot effectively utilize the available parallelism among diverging branches. Further, the amount of nested divergence allowed is also limited by depth of the branch divergence stack. In this paper we propose a simple and elegant transformation to handle all of the above mentioned problems. The transformation converts an unstructured CFG to a structured CFG without duplicating user code. It incurs only a linear increase in the number of basic blocks and also the number of instructions. Our solution linearizes the CFG using a predicate variable. This mechanism reconverges the divergent threads as early as possible. It also reduces the depth of the reconvergence stack. The available parallelism in nested branches can be effectively extracted by scheduling the basic blocks to reduce the effect of stalls due to memory accesses. It can also increase execution efficiency of nested loops with different trip counts for different threads. We implemented the proposed transformation at PTX level using the Ocelot compiler infrastructure. We evaluated the technique using various benchmarks to show that it can be effective in handling the performance problem due to divergence in unstructured CFGs.

Common effect of chemical and external pressures on the magnetic properties of RCoPO (R = La, Pr, Nd, Sm). II.

We investigate the direct correspondence between Co band ferromagnetism and structural parameters in the pnictide oxides RCoPO for different rare-earth ions (R = La, Pr, Nd, Sm) by means of muon-spin spectroscopy and ab initio calculations, complementing our results published previously G. Prando et al., Common effect of chemical and external pressures on the magnetic properties of RCoPO (R = La, Pr), Phys. Rev. B 87, 064401 (2013)]. We find that both the transition temperature to the ferromagnetic phase T-C and the volume of the crystallographic unit cell V are conveniently tuned by the R ionic radius and/or external pressure. We report a linear correlation between T-C and V and our ab initio calculations unambiguously demonstrate a full equivalence of chemical and external pressures. As such, we show that R ions influence the ferromagnetic phase only via the induced structural shrinkage without involving any active role from the electronic f degrees of freedom, which are only giving a sizable magnetic contribution at much lower temperatures.

Efficient and practical synthesis of modular chiral beta-organochalcogeno amines, ArYCH2CH(R)NH2, and single crystal structures of (S) - MsOCH2CH(Bz)NH3+ center dot Cl- and (R)-MsOCH2CH(Ph)NH3+ center dot Cl-

Modular chiral I3-organochalcogeno amines, ArYCH2CH(R)NH2 (4a-4g) where R = Me, Bz, Ph; and ArY = PhS, BzSe and 4-MeOC6H4Te respectively have been synthesized and characterized. Compounds 4a-4g were synthesized (Method II) from chiral aminoalkyl 13-methanesulfonate hydrochlorides, MsOCH2CH(R)NH3+ center dot Cl- (2a-2c) through nucleophilic displacement of MsO- with organochalcogenolate (ArY-). In another attempt (Method I) chiral beta-organotelluro amines (4a-4c) were prepared by deprotection of chiral N-boc I3-organotelluro amides, 4-MeOC6H4TeCH2CH(R)NH-Boc (3a-3c), which in turn, 13,-,1 were made from chiral N-boc 13-methanesulfonate amides (la-lc) and ArTeNa. 1H, and FTIR spectra of all the compounds (3a-3c and 4a-4g) were characteristic. The composition of 3a-3c was determined by elemental analysis. The a]TD values of 3b-3c and 4a-4g were determined. The single crystal structures of (S)-2b and (R)-2c were determined by X-Ray diffraction studies. Both (S)-2b and (R)2c were crystallized in orthorhombic system and the Flack parameter x was found 0.08(12) and 0.00(2) respectively. The crystal of (S)-2b contain two asymmetric units with gauche (A) and staggered (B) conformations. There are NH Cl-, NH-O and CH-O intra and intermolecular secondary interactions in (S)-2b and (R)-2c resulting in supramolecular structures. (C) 2015 Elsevier By. All rights reserved.

A strategy to achieve enhanced electromagnetic interference shielding at ultra-low concentration of multiwall carbon nanotubes in P alpha MSAN/PMMA blends in the presence of a random copolymer PS-r-PMMA

A unique strategy was adopted to achieve an ultra-low electrical percolation threshold of multiwall carbon nanotubes (MWNTs) (0.25 wt%) in a classical partially miscible blend of poly-alpha-methylstyrene-co-acrylonitrile and poly(methyl methacrylate) (P alpha MSAN/PMMA), with a lower critical solution temperature. The polymer blend nanocomposite was prepared by standard melt-mixing followed by annealing above the phase separation temperature. In a two-step mixing protocol, MWNTs were initially melt-mixed with a random PS-r-PMMA copolymer and subsequently diluted with 85/15 P alpha MSAN/PMMA blends in the next mixing step. Mediated by the PS-r-PMMA, the MWNTs were mostly localized at the interface and bridged the PMMA droplets. This strategy led to enhanced electromagnetic interference (EMI) shielding effectiveness at 0.25 wt% MWNTs through multiple scattering from MWNT-covered droplets, as compared to the blends without the copolymer, which were transparent to electromagnetic radiation.

微碳深冲钢板的非｛111｝织构特征及其对r,△r值的影响

From St15 micro-carbon deep drawing steel sheets, two sets of samples with (r) over bar variant and Deltar constant, and (r) over bar constant and Deltar variant, were selected to carry out texture measurement and ODF analysis. A description of the texture characteristics and an investigation on the effect of the main textures on the (r) over bar and Deltar values were given. The results show that in the tested steel sheets no desired gamma < 111 > parallel to ND orientation line appears but gamma' orientation line located at <()over bar>=0-90 degrees, theta =19 degrees and phi =45 degrees, and L orientation line located around gamma < 111 > parallel to ND orientation line which spirally rotates from Psi =0 degrees, theta =54.7 degrees and phi =62.7 degrees to Psi =90 degrees, theta =40 degrees and phi =45 degrees occur. Among them, the L orientation line has a main influence on the (r) over bar value and the stronger the texture density, the higher the (r) over bar value is, but is somewhat detrimental to the Deltar value; at the same time, the gamma' orientation line has a major effect on the Deltar value in an opposite way, but is somewhat deteriorative to the (r) over bar value. A strong L orientation line superposed by a relatively strong gamma' orientation line may produce fine (r) over bar and Deltar values.

Evaluación, análisis y perspectivas de las principales plantaciones cocoteras (Cocus nuscifera L.) en la Región Autónoma del Atlántico Sur (R.A.A.S.)

La evaluación, análisis y perspectivas de las principales plantaciones cocoteras, (Cocus nuscifera, L.), se inició en 1995 y finalizó en Diciembre de 1996. La evaluación se realizó en las fincas: El Cocal, Tasbapounie, San Mariano y San Nicolás ubicadas en la Región Autónoma del Atlántico Sur (R.A.A.S). La metodología del estudio se basó en entrevistas, sondeos de opinión a técnicos y directores de Instituciones, vinculados al cultivo del cocotero en la región y visitas in situ a las plantaciones cocoteras. En cada finca se evaluó el manejo agronómico, el área y producción cocotera, aspectos socioeconómicos y se determinó la incidencia de cada uno de éstos factores, en la producción de cada una de las fincas estudiadas. El manejo agronómico y tecnología que cada finca aplica, la fertilidad marginal del suelo, el tipo de variedad de cocotero sembrado y la edad de las plantaciones inciden en el rendimiento que cada finca obtiene. La enfermedad del Anillo Rojo es la principal y única enfermedad importante, la cual es causado por el nemátodo Rhadinaphillenchus cocophillus C, que asociado con la principal plaga del cultivo el Picudo negro Rhinchosporum palmarum L, en San Nicolás y San Mariano, ha causando pérdidas anuales globales que superan los US$36,000 dólares. El Amarillamiento Letal del cocotero no está presente en la región. Respecto al año 1981, la totalidad del área del cocotero criollo Alto de Jamaica disminuyó en un 50%, mientras que el área del cocotero híbrido se incrementó en un 38% aproximadamente. La producción global de nueces del cocotero disminuyó un 50% aproximadamente durante el mismo período. La Finca San Nicolás registró el rendimiento más alto para cocotero híbrido y Tasbapounie el más bajo para cocotero criollo Alto de Jamaica. Las pérdidas anuales en términos de rendimiento real y poca comercialización de nueces, es superior a US$1,100,000.00. La diversificación en la modalidad de venta de nuez fresca transformada a copra, generaría en las fincas estudiadas, ingresos totales superiores a US$1,100,000.00 dólares. La falta de financiamiento, poca comercialización de nueces, bajos precios de compra y carestía del transporte son los principales factores socioeconómicos que inciden en el desarrollo del cultivo del cocotero. La finca San Nicolás, por su ubicación geográfica, eficiencia, productividad, experiencia y manejo del cultivo, es la de mayor perspectiva de inversión agro-industrial en la R.A.A.S.

Comentario a la sentencia Bratislavien.- Tyrnavien. Coram R. P. D. Gregorio Erlebach, Ponente, del 14 de junio de 2002

Introducción: el acto positivo de voluntad cuya existencia ha de ser comprobada cuando se aduce como causal de nulidad matrimonial el can. 1101 §2, es detalladamente examinado en la sentencia coram Erlebach a. 67/02. Se trata de una decisión rotal fechada el 14 de junio de 2002 que, por alguna razón, fue elencada en la relación anual de la rota apenas en 2010, cuyo texto no ha sido publicado en el volumen correspondiente de decisiones del tribunal apostólico