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.     

Classic Kriging <Emphasis Type="Italic">versus</Emphasis> Kriging with bootstrapping or conditional simulation: classic Kriging’s robust confidence intervals and optimization

Kriging is a popular method for estimating the global optimum of a simulated system. Kriging approximates the input/output function of the simulation model. Kriging also estimates the variances of the predictions of outputs for input combinations not yet simulated. These predictions and their variances are used by ‘efficient global optimization’ (EGO), to balance local and global search. This article focuses on two related questions: (1) How to select the next combination to be simulated when searching for the global optimum? (2) How to derive confidence intervals for outputs of input combinations not yet simulated? Classic Kriging simply plugs the estimated Kriging parameters into the formula for the predictor variance, so theoretically this variance is biased. This article concludes that practitioners may ignore this bias, because classic Kriging gives acceptable confidence intervals and estimates of the optimal input combination. This conclusion is based on bootstrapping and conditional simulation.     

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.     

One-pot synthesis of imidazo[1,2-a]pyridines from benzyl halides or benzyl tosylates, 2-aminopyridines and isocyanides

A one-pot synthesis of imidazo[1,2-a]pyridines is described. Benzyl halides or benzyl tosylates are oxidized to aldehydes under mild Kornblum conditions which then undergo a three-component reaction with various 2-aminopyridines and isocyanides to afford the imidazo[1,2-a]pyridines in excellent yields.     

An accurate empirical correlation for predicting natural gas viscosity

Natural gas viscosity is an important parameter in many gas and petroleum engineering calculations.This study presents a new empirical model for quickly calculating the natural gas viscosity.The model was derived from 4089 experimental viscosity data with varieties ranging from 0.01 to 21,and 1 to 3 of pseudo reduced pressure and temperature,respectively.The accuracy of this new empirical correlation has been compared with commonly used empirical models,including Lee et al.,Heidaryan et al.,Carr et al.,and Adel Elsharkawy correlations.The comparison indicates that this new empirical model can predict viscosity of natural gas with average absolute relative deviation percentage AARD (%) of 2.173.     

Silicon carbide nanotubes (SiCNTs) serving for catalytic decomposition of toxic diazomethane (DAZM) gas: a DFT study

In the present study, the adsorption and decomposition of diazomethane (DAZM) on the surface of (6,0) zigzag silicon carbide nanotube (SiCNT) are investigated using density functional theory calculations. The geometry structures of the three stable configurations, adsorption energies and electronic properties of DAZM adsorption on the surface of SiCNT are investigated. It was found that the DAZM molecule is decomposed over the surface of (6,0) SiCNT with activation energy (E_act) of 0.523 eV. The curvature effect on the adsorption energies of the DAZM molecule is also considered by studying (5,0) and (7,0) SiCNTs. The results display that DAZM adsorption over smaller diameter of SiCNT is thermodynamically more favourable than larger one.     

Information Architecture for Data Disclosure

Preserving confidentiality of individuals in data disclosure is a prime concern for public and private organizations. The main challenge in the data disclosure problem is to release data such that misuse by intruders is avoided while providing useful information to legitimate users for analysis. We propose an information theoretic architecture for the data disclosure problem. The proposed framework consists of developing a maximum entropy (ME) model based on statistical information of the actual data, testing the adequacy of the ME model, producing disclosure data from the ME model and quantifying the discrepancy between the actual and the disclosure data. The architecture can be used both for univariate and multivariate data disclosure. We illustrate the implementation of our approach using financial data.