Selective detection of sulfur-containing compounds by gas chromatography/chemical reaction interface mass spectrometry

Addition of a reactant gas to a low pressure microwave-induced plasma creates a reaction interface in which complex molecules are converted into small polyatomic neutral species. For a given reactant gas the array of these small molecules reflect s the elemental composition of the original analyte. In this study HCI has been found highly effective as a reactant gas for selective detection of sulfur-eontaining compounds using capillary gas chromatography/ chernical reaction interface mass spectrometry. Detection limits as low as 30 pg of a sulfur-containing compound and a dynamic range of two orders of magnitude were achieved.     

Generalized Bessel functions: Theory and their applications

This paper presents 2 new classes of the Bessel functions on a compact domain [0,T] as generalized‐tempered Bessel functions of the first‐ and second‐kind which are denoted by GTBFs‐1 and GTBFs‐2. Two special cases corresponding to the GTBFs‐1 and GTBFs‐2 are considered. We first prove that these functions are as the solutions of 2 linear differential operators and then show that these operators are self‐adjoint on suitable domains. Some interesting properties of these sets of functions such as orthogonality, completeness, fractional derivatives and integrals, recursive relations, asymptotic formulas, and so on are proved in detail. Finally, these functions are performed to approximate some functions and also to solve 3 practical differential equations of fractionalorders.     

A numerical method for solving linear integral equations of the second kind on the non-rectangular domains based on the meshless method

The main purpose of this article is to describe a numerical scheme for solving two-dimensional linear Fredholm integral equations of the second kind on a non-rectangular domain. The method approximates the solution by the discrete collocation method based on radial basis functions (RBFs) constructed on a set of disordered data. The proposed method does not require any background mesh or cell structures, so it is meshless and consequently independent of the geometry of domain. This approach reduces the solution of the two-dimensional integral equation to the solution of a linear system of algebraic equations. The error analysis of the method is provided. The proposed scheme is also extended to linear mixed Volterra–Fredholm integral equations. Finally, some numerical examples are presented to illustrate the efficiency and accuracy of the new technique.     

Equational Compactness of G-sheaves

Purity and equational compactness play a role at least in the Theories of Modules, Acts, Model, and Category. Adámek and Rosický have studied them categorically, Rothmaler model-theoretically, and some authors, including Banaschewski, Gould, and Normak have studied these notions on G-acts. We take both the group G and the set A in the definition of a G-act to be sheaves and study equationally compact G-sheaves. We get different kinds of equationally compact G-sheaves, study them and their interrelations, give some conditions for their proper behavior, and generalize some of the existing results.     

One-pot synthesis of functionalized 4-oxo-2-thioxo-1,3-thiazinanes from primary amines,CS2, and itaconic anhydride

An efficient synthesis of 2-(3-alkyl-4-oxo-2- thioxo-1,3-thiazinan-5-yl)acetic acids is described via a three-component reaction between primary amines, CS₂, and itaconic anhydride.     

Exploring the origin of tip‐enhanced Raman scattering; preparation of efficient TERS probes with high yield

Tip‐enhanced Raman scattering (TERS) spectroscopy is a promising technique for nanoscale chemical analysis. However, there are several challenges preventing widespread application of this technology, including reproducible fabrication of efficient TERS probes. These problems reflect a lack of clear understanding of the origins of, and the parameters influencing TERS. It is believed that the coating characteristics at the apex of the tip have a major effect on the near‐field optical enhancement and thus the TERS activity of a metalized probe. Here we show that the aspect ratio of the tip can play a significant role in the efficiency of TERS probes. We argue that the electrostatic field arising from the lightning‐rod effect has a substantial role in the observed TERS effect. This argument is supported by ‘edge‐enhanced Raman scattering’ which is shown for a noble metal film. Furthermore, it is reported that an associated tip‐surface‐enhanced Raman scattering effect can be achieved by using a TERS‐inactive metalized probe on a surface‐enhanced Raman spectroscopy‐inactive roughened surface. This observation can be explained by an interparticle enhancement of the electromagnetic field. Copyright © 2011 John Wiley & Sons, Ltd.     

An efficient meshfree point collocation moving least squares method to solve the interface problems with nonhomogeneous jump conditions

We are going to study a simple and effective method for the numerical solution of the closed interface boundary value problem with both discontinuities in the solution and its derivatives. It uses a strong‐form meshfree method based on the moving least squares (MLS) approximation. In this method, for the solution of elliptic equation, the second‐order derivatives of the shape functions are needed in constructing the global stiffness matrix. It is well‐known that the calculation of full derivatives of the MLS approximation, especially in high dimensions, is quite costly. In the current work, we apply the diffuse derivatives using an efficient technique. In this technique, we calculate the higher‐order derivatives using the approximation of lower‐order derivatives, instead of calculating directly derivatives. This technique can improve the accuracy of meshfree point collocation method for interface problems with nonhomogeneous jump conditions and can efficiently estimate diffuse derivatives of second‐ and higher‐orders using only linear basis functions. To introduce the appropriate discontinuous shape functions in the vicinity of interface, we choose the visibility criterion method that modifies the support of weight function in MLS approximation and leads to an efficient computational procedure for the solution of closed interface problems. The proposed method is applied for elliptic and biharmonic interface problems. For the biharmonic equation, we use a mixed scheme, which replaces this equation by a coupled elliptic system. Also the application of the present method to elasticity equation with discontinuities in the coefficients across a closed interface has been provided. Representative numerical examples demonstrate the accuracy and robustness of the proposed methodology for the closed interface problems. © 2014 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 31: 1031–1053, 2015     

Voltammetric determination of hydroxylamine in water samples using a 1-benzyl-4-ferrocenyl-1H-[1,2,3]-triazole/carbon nanotube-modified glassy carbon electrode

A modified glassy carbon electrode has been constructed using a 1-benzyl-4-ferrocenyl-1H-[1,2,3]-triazole along with multiwalled carbon nanotubes. The electrochemical behaviour of modified electrode has been investigated by cyclic voltammetry. Electrocatalytic activity of the modified electrode was investigated for the oxidation of hydroxylamine in 0.1 M phosphate-buffered solution of pH 8. The modified electrode showed electrocatalytic response to the oxidation of hydroxylamine at the potential of 330 mV. The linear range and detection limit for the detection of hydroxylamine in the optimum condition were found to be 4.0?×?10^?7 to 6.75?×?10^?4 M and 28.0?±?1.0 nM, respectively. Finally, the method was employed for the determination of hydroxylamine in water samples.     

B-, N-doped and BN codoped C60 heterofullerenes for environmental monitoring of NO and NO2: a DFT study

ABSTRACT

Using density functional theory calculations, we investigate the gas sensing performance of B-, N-doped and BN-codoped C₆₀ fullerenes towards NO and NO₂ molecules. The calculated adsorption energies and net charge-transfer values indicate that NO and NO₂ molecules have a stronger interaction with the BN-codoped fullerenes compared to the B- or N-doped ones. It is also found that the electronic properties of the BN-codoped C₆₀ exhibit a larger sensitivity towards NO and NO₂ molecules. An increase in the concentration of doped/co-doped B and N atoms tends to weaken the gas sensing ability of these systems.     

The Interaction of Polyphenol Flavonoids with β-lactoglobulin: Molecular Docking and Molecular Dynamics Simulation Studies

The interaction of quercetin, quercitrin, and rutin, as natural polyphenolic compounds, with β-lactoglobulin (BLG) using molecular docking and molecular dynamics simulation methods was examined. Molecular docking studies showed that quercetin and quercitrin were bounded to the internal cavity of protein, while rutin was bounded to the entrance of the cavity because of its large structural volume. It was found that there were one-, three-, and four-hydrogen bond interactions between BLG and quercetin, quercitrin, and rutin respectively. This showed that with an increase in the number of OH groups in the flavonoid structure, there was an increase in the number of hydrogen bond interactions. The binding constants for the binding of quercetin, quercitrin, and rutin to BLG were 1.2 × 10⁶, 1.9 × 10⁶, and 7.4 × 10⁴ M^?1 respectively. The results of molecular dynamics simulation showed that the root mean square deviation (RMSD) of non-liganded BLG and BLG–ligand complexes reached equilibration after 3500 ps. The study of the radius of gyration revealed that BLG and BLG–ligand complexes were stabilized around 2500 ps, and unlike the two other complexes, there was no conformational change for BLG–quercetin. Finally, analyzing the RMS fluctuations suggested that the structure of the ligand binding site remained approximately rigid during simulation.