Effect of K4FE(CN)6 and K3FE(CN)6 on TICT Dual Fluorescence of Sodium p-Dimethylaminobenzoate in Cetyltrimethylammonium Chloride Micelle. Identification of the Magenetic Effect in TICT Process

Comparison of the effects of K₄Fe(CN)₆ and K₃Fe(CN)₆ on TICT dual fluorescence of sodium p-dimethylaminobenzoate (SDMAB) in cetyltrimethyl ammonium chloride (CTAC) micelle yields a conclusion that the presence of a magnetic effect un favors the TICT process, which is verified by inserting the sample in a stationary magnetic field of 100G in which a decrease in the relative quantum yield of TICT state is observed.     

Growth of piezoelectric quartz crystals of large dimension on seeds parallel to the (10–11) face and lengthened along the Y-axis

Abstract

We have grown crystals on seeds parallel to the side of the negative rhombohedron by the hydrothermal method. Their dimension was equal to the projection one along the Y-axis to the plane (01–11) and approximately exceeded the size of the crystal along the X-axis by one order. In Russia these crystals are referred to as - ry′. The maximal sizes of ry′ -cryszals are 410mm and 120mm along the Y- and X-axes, respectively. It is established that each crystal increases its dimension along the X-axis due to the formation of the sides of the sharpest rhombohedron (20–21). These faces form the pyramids of growth by which it is possible to get the plates from an average part of each crystal. Their dimension exceeds the initial one by 15-20mm along the X-axis. We have studied the structural and morphological properties of ry′ -crystals grown at different rates at the temperature of crystallization of 330-410°C and a pressure up to 150 MPa.     

Synthesis,Crystal Structure,and Characterization of Na7Cu4(AsO4)5

Abstract

Sodium copper (II) arsenate Na₇Cu₄(AsO₄)₅ has been grown by conventional high-temperature, solid-state methods in molten-salt media. It was characterized by single crystal X-ray diffraction (XRD), thermal analysis (DTA–TGA), scanning electron microscopy (SEM), semiquantitative energy dispersive spectroscopy analysis (EDS), and vibrational spectroscopy. Na₇Cu₄(AsO₄)₅ exhibits a three-dimensional framework built up of CuO₅, CuO₄, and AsO₄ polyhedra, with intersecting channels in which the Na⁺ cations are located. The three-dimensional cohesion of the framework results from Cu–O–As bridges. CuO₅ and CuO₄ polyhedra are elongated due to the Jahn–Teller effect, whereas AsO₄ tetrahedra are almost regular. This new structural model is validated by the charge distribution (CD) analysis. The infrared and Raman spectra confirmed the presence of AsO₄ tetrahedra.

[Supplementary materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfer, and Silicon and the Related Elements for the following free supplemental files: Additional tables and figures.]     

Distance rendering and perception of nearby virtual sound sources with a near-field filter model

Headphone rendering of nearby virtual sound sources represents to date an open issue in 3-D audio, due to a number of technical challenges and temporal requirements involved in the measurement of individual Head-Related Transfer Functions (HRTFs). In order to tackle this problem, we propose a filter model of near-field effects based on the Distance Variation Function (Kan et al., 2009). Thanks to its simple structure and low order, the model can be applied to any far-field virtual auditory display to yield a realistic and computationally efficient near-field compensation of spectral and binaural effects. The model is subjectively evaluated in two psychophysical experiments where the relative distance of pairs of virtually rendered sound sources is judged. Results show that even though sound intensity overshadows subtler near-field effects when it is available as a cue for distance, the model is capable of offering relative distance information of near lateral virtual sources when intensity cues are removed. Furthermore, performances of the model in relative distance rendering are compared to those of alternative near-field rendering methods available in the literature.     

FFLUX: Transferability of polarizable machine‐learned electrostatics in peptide chains

The fully polarizable, multipolar, and atomistic force field protein FFLUX is being built from machine learning (i.e., kriging) models, each of which predicts an atomic property. Each atom of a given protein geometry needs to be assigned such a kriging model. Such a knowledgeable atom needs to be informed about a sufficiently large environment around it. The resulting complexity can be tackled by collecting the 20 natural amino acids into a few groups. Using substituted deca‐alanines, we present the proof‐of‐concept that a given atom's charge can be modeled by a few kriging models only. © 2017 Wiley Periodicals, Inc.     

A polarizable ellipsoidal force field for halogen bonds

The anisotropic effects and short‐range quantum effects are essential characters in the formation of halogen bonds. Since there are an array of applications of halogen bonds and much difficulty in modeling them in classical force fields, the current research reports solely the polarizable ellipsoidal force field (PEff) for halogen bonds. The anisotropic charge distribution was represented with the combination of a negative charged sphere and a positively charged ellipsoid. The polarization energy was incorporated by the induced dipole model. The resulting force field is “physically motivated,” which includes separate, explicit terms to account for the electrostatic, repulsion/dispersion, and polarization interaction. Furthermore, it is largely compatible with existing, standard simulation packages. The fitted parameters are transferable and compatible with the general AMBER force field. This PEff model could correctly reproduces the potential energy surface of halogen bonds at MP2 level. Finally, the prediction of the halogen bond properties of human Cathepsin L (hcatL) has been found to be in excellent qualitative agreement with the cocrystal structures. © 2013 Wiley Periodicals, Inc.     

Crystal structure of the high-pressure modification of LaNbO4

Abstract

The crystal structure of the metastable LaNbO₄ high-pressure modification (HPM) has been studied by X-ray powder diffraction. It was found that the crystal structure of HPM LaNbO₄ belongs to- the room temperature BaMCF₄ -type structure (space group Cmc2₁, a = 3,941(1)Å, b= 14,460(4) Å, c = 5,681(2) Å, Z = 4).     

Growth and spectral properties of Yb:Ca0.28Ba0.72Nb2O6 disordered crystal

The growth, XRD patterns, spectral properties, and fluorescence decays of Yb:Ca_0.28Ba_0.72Nb₂O₆ (Yb:CBN) with doping concentration of 1 at.% and 5 at.% were studied. The peak absorption cross-section and the emission cross-section were calculated. Larger Stark splitting of Yb:CBN offers the prospect of the quasi-four level laser operation.     

Two‐Step direct arylation for synthesis of naphthalenediimide‐based conjugated polymer

A naphthalenediimide (NDI)‐based conjugated polymer was synthesized by a two‐step direct C‐H arylation sequence. In the first step, two ethylenedioxythiophene units were coupled to NDI by direct arylation. In the second step, the direct arylation polycondensation of the monomer, formed in the first step, with 2,7‐dibromo‐9,9‐dioctylfluorene afforded the corresponding NDI‐based conjugated polymer ( PEDOTNDIF ) with molecular weight of 21,500 in 91% yield. The optical and electrochemical properties of the polymer were evaluated. The polymer showed ambipolar behavior in organic field‐effect transistors (OFETs). The electron mobility of PEDOTNDIF was estimated to be 2.3 × 10^?6 cm² V^?1 s^?1 using an OFET device with source‐drain (S‐D) Au electrodes. A modified OFET device with S‐D MgAg electrodes increased the electron mobility for PEDOTNDIF to 1.0 × 10^?5 cm² V^?1 s^?1 due to the more suitable work function of these electrodes, which reduced the injection barrier to the semiconducting polymer. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014 , 52, 1401–1407