The influence of NH3 -attaching on the NMR parameters in the zigzag BN nanotube

Two models of (10, 0) boron nitride nanotubes (BNNTs), perfect and Ammonia-attached, were studied in order to evaluate the influence of NH₃-attaching on the B-11 and N-15 nuclear magnetic resonance in the (10, 0) boron-nitride nanotube (BNNT) for the first time. At first, based on density functional theory (DFT) each of the structures was optimized using B3LYP/6-31G (d) model chemistry. At the next step, the chemical-shielding (CS) tensors were calculated using the B3LYP/6-31G (d, p) level of theory in both of the relaxed forms and were converted to experimentally measurable nuclear magnetic resonance (NMR) parameters, i.e. chemical-shielding isotropic (CSI) and chemical-shielding anisotropic (CSA). Our calculation revealed that in the NH₃-attached BNNT (the most stable model) the B atom chemically bonded to the NH₃ molecule has the largest chemical-shielding isotropic (CSI) and the smallest chemical-shielding anisotropic (CSA) values among the other boron nuclei. Additionally, the NMR parameters of those nuclei directly bonded to the boron dramatically change while those of the other B nuclei remain almost unchanged.     

Gaussian-DPSM (G-DPSM) and Element Source Method (ESM) modifications to DPSM for ultrasonic field modeling

In the last few years, Distributed Point Source Method (DPSM) a mesh-free semi-analytical technique has been developed. In spite of its many advantages, one shortcoming of the conventional DPSM method is that the field obtained by conventional DPSM method needs to be scaled to match the theoretical solutions. Two modification techniques called Gaussian-DPSM (G-DPSM) and Element Source Method (ESM) are developed here to avoid the scaling need. G-DPSM technique introduces additional fictitious point sources around every parent point source. Gaussian weight functions determine the strength of these additional fictitious point sources that are denoted as child point sources. ESM replaces discrete point sources used in the conventional DPSM by continuous sources. In the ESM formulation individual point sources are denoted as nodes. Special elements are formed on the boundary by connecting these nodes. The source strength inside the element can vary linearly or non-linearly depending on the order of the interpolation function used inside the element. Results generated by both these methods are compared with the conventional DPSM solution and analytical solution. It is shown that the ultrasonic field in front of the transducer computed by G-DPSM and ESM matches very well with the theory without using any scaling factor.     

Simulation of Viscoelastic Fluid Flows in Expansion Geometry Using Finite Volume Approach简

The simulation results on viscoelastic fluid flows in sudden expansion geometry with different expansion ratios are presented. Oldroyd-B, linear Phan-Thien-Tanner （L-PTT） and Finitely Extensible Nonlinear Elastic （FENE-P） based constitutive equations were applied in two-dimensional Cartesian coordinates. The governing equations in transient and fully developed regions were solved using open source software called OpenFOAM. The flow patterns, including velocity profiles, shear stresses and first normal stress differences in some horizontal and vertical sections are illustrated. In addition, effects of the fluid type, flow dynamics and expansion ratio on the flow and vortex patterns in transient and fully developed regions are presented and discussed. The presented results show that existences of vortices cause the inverse velocity and negative stresses in expansion regions of the channel which increase with increment of expansion ratio and Weissenberg number （We）. Furthermore, some dead spaces can be observed at channel expansion regions close to the wall which are also increased. The results also show that at low We numbers all fluids show close behavior while at high We numbers the FENE-P fluid behavior shows high divergence from that of the two other fluids.     

Carbon nanotube composite PVC coated stainless steel disc electrode for detection of Ga(III)

This study demonstrates the application of the composite of multi-walled carbon nanotube polyvinylchloride (MWCNT-PVC) based on Bismarck Brown R for gallium sensor. MWCNT has a role to enhance the hydrophobicity of the membrane, which leads to a more stable potential signal. In addition by applying polypyrrol on the surface of this sensor a reduction in the drift of potential occurred and equilibrium potential was achieved faster. Compared to previous studies, using a stainless steel disc instead of a wire electrode causes to obtain an easily and more homogeneous coated electrode. The sensor shows a good Nernstian slope of 19.70?±?0.37?mV?decade^?1 in a wide linear range concentration of 1.0?×?10^?7 to 1.0?×?10^?2?M of Ga(NO₃)₃. The detection limit of this electrode was 7.7?×?10^?8?M of Ga(NO₃)₃. This proposed sensor is applicable in a wide pH range of 2 to 8. It has a short response time of about 8?s and has a good selectivity over twenty four various metal ions. The practical analytical utility of this electrode is demonstrated by measurement of Ga(III) in rock and different water samples.     

Relativistic and Non-Relativistic Quantum Brownian Motion in an Anisotropic Dissipative Medium

Using a minimal-coupling-scheme we investigate the quantum Brownian motion of a particle in an anisotropic-dissipative-medium under the influence of an arbitrary potential in both relativistic and non-relativistic regimes. A general quantum Langevin equation is derived and explicit expressions for quantum-noise and dynamical variables of the system are obtained. The equations of motion for the canonical variables are solved explicitly and an expression for the radiation-reaction of a charged particle in the presence of a dissipative-medium is obtained. Some examples are given to elucidate the applicability of this approach.     

Multivariate versus univariate Kriging metamodels for multi-response simulation models

To analyze the input/output behavior of simulation models with multiple responses, we may apply either univariate or multivariate Kriging (Gaussian process) metamodels. In multivariate Kriging we face a major problem: the covariance matrix of all responses should remain positive-definite; we therefore use the recently proposed “nonseparable dependence” model. To evaluate the performance of univariate and multivariate Kriging, we perform several Monte Carlo experiments that simulate Gaussian processes. These Monte Carlo results suggest that the simpler univariate Kriging gives smaller mean square error.     

Novel Conductive PANI/Hydrophilic Thiacalix[4]areneNanocomposites: Synthesis,Characterization andInvestigation of Properties简

Nanocomposites of polyaniline(PANI) and the macrocycle thiacalix[4]arene tetra sulfonate(TCAS) were successfully synthesized in feed ratios of 1:0.25, 1:0.50 and 1:0.75 by three prevail synthetic methods, i.e. in situ polymerization, emulsion polymerization and solution casting technique. The structures of the nanocomposites were confirmed by FTIR, UV-Vis, XRD, SEM, and TEM techniques. The conductivity was measured by a four probe method. The conductivity was recorded to be as high as 105 × 10 2S cm 1for the nanocomposite with a nanometer size structure and homogeneously distributed morphology. The electroactivity of the nanocomposites was approved by cyclic voltammetry(CV) and impedance spectroscopy technique(EIS). The antioxidant ability and thermal property of the composites were further studied. Preliminary studies have evidenced the production of conductive nanocomposites with good thermal property and relatively good solubility in N-methyl 2-pyrrolidone(NMP), with the antioxidant activity reaching up to 80%.     

Finite-time synchronization control for a class of perturbed nonlinear systems with fixed convergence time and hysteresis quantizer: applied to Genesio–Tesi chaotic system

In the present article, a terminal sliding mode control strategy has been proposed in order to address the synchronization problem for a class of perturbed nonlinear systems with fixed convergence time and input quantization. The proposed protocol guarantees the fixed-time convergence of the sliding manifold to the origin, which means that the convergence time of the proposed sliding manifold does not change on the variations of initial values, different from typical control methods. Here, the hysteresis quantizer, as a specific type of quantizer with nonlinear sector-bounded, is applied in order to quantize the input signal. The proposed quantized control scheme vigorously prevents the potential adverse chattering phenomenon which is experienced in the common quantization methods. The proposed controller does not need the limiting criteria related to considered parameters of quantization compared to recent control approaches. Finally, the designed controller is implemented on the perturbed Genesio–Tesi (G–T) chaotic systems to verify effectiveness and strength of the proposed method.

     

Experimental and theoretical characterization of 3-amino-1-phenyl-2-buten-1-onato ligand and its copper(II) and nickel(II) complexes: synthesis, characterization, X-ray structures, DFT and TDDFT studies

This article presents a combined experimental and computational investigation of 3-amino-1-phenyl-2-buten-1-onato, APBO ligand and its copper(II) and nickel(II) complexes. APBO is an unsymmetrical, bidentate and monoanionic ligand with different coordinating atoms (N,O). A comparison among different possible conformers of the ligand has been carried out using density functional theory (DFT) method at the B3LYP/6-31+G(d,p) level. It was demonstrated that two factors control stability of the compounds as hydrogen bonding (conventional and nonconventional) and resonance effect. The effectiveness of each of these parameters on the stability of ligands is discussed. The prepared homoleptic complexes of [Ni(APBO)₂] and [Cu(APBO)₂] were characterized with IR, NMR, UV–Vis spectroscopic techniques. The X-ray crystallography of [Ni(APBO)₂] demonstrated that the bidentate APBO binds to the metal center in trans fashion and the geometry around the nickel atom is square planar. The experimental studies on the complexes were accompanied computationally by the DFT and time-dependent DFT calculations.