FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H-imidazole

The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Fluoro-phenyl)-1H-imidazole (4-FPI) were recorded and analyzed. Density functional method (B3LYP level with the 6–311G(d, p) and 6–311++G(d, p) and cc-pVQZ as basis sets) has been used to compute optimized geometry, vibrational wavenumbers of the 4-FPI. Only one tautomeric form was found most stable by using DFT/B3LYP. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution following the scaled quantum mechanical force field methodology. Potential Energy Surface scan studies has also been carried out by ab initio calculations with the same basis sets.     

Spectroscopic Application of Realgar Using X-ray Fluorescence and Raman Spectroscopy

ABSTRACT

Samples of realgar ore were collected from the hydrothermal products of the Eocene volcanic material of the Erzurum region in Turkey. The prepared samples were analyzed by polarized energy dispersive X-ray fluorescence (PEDXRF) and by confocal Raman spectroscopy (CRS). The goal of this study was to figure out the chemical composition of realgar and its properties through PEDXRF and CRS and the optical characteristic features under the polarized microscope. The result of the XRF analysis shows the collected realgar samples are mainly composed of As, S, Si, and Mg in different proportions. The contents of As in realgar change from 36.55% through 31.49% to 5.97% in the analyzed samples. The strong peak of the realgar samples is at 352 cm^?1, and a weaker peak exists around 190 cm^?1. The accuracy and precision of the technique for chemical analysis is demonstrated by analyzing CRM 2126-81. The realgar ores were studied by use of CRS and polarized microscopy.     

Determination of Tourmaline Composition in Pegmatite From Buldan,Denizli (Western Anatolia,Turkey) Using XRD,XRF, and Confocal Raman Spectroscopy

ABSTRACT

Tourmaline minerals observed in different geologic environments show significant variations in terms of chemical compositions. Determination of tourmaline species gives useful petrogenetic information about both igneous and metamorphic environments. Microscopic, XRD, XRF, and confocal Raman spectroscopic features of tourmaline segregations that are 2–4 cm thick, dark-blue to black in color, and mostly fractured occurring in the Buldan pegmatite are reported. Under the microscope, tourmaline samples show indigo blue, light blue, and olive-brown pleochroism with a thin long columnar, bladed shape. They exhibit distinctive enrichments in Fe₂O₃ (7.83–10.16 wt%), V (245.0–591.0 ppm), Sn (70.1–147.3 ppm), W (1076.0–1887.0 ppm), U (1.2–18.2 ppm), and Th (9.6–28.0 ppm). In terms of geochemistry, the tourmaline samples are schorl with Fe/(Fe + Mg) ratios of 0.65–0.74 and Na/(Na + Ca) ratios of 0.88–0.93. Five characteristic bands of tourmaline samples are observed at 1050, 710, 370, 220–245, and 185 cm^?1. Tourmaline segregations in the Buldan pegmatite are schorl in composition and are probably generated from Li-poor granitoids and their associated pegmatites.     

Radioluminescence Properties of Copper- and Terbium-Implanted Strontium Titanate

In this study, the effects of Cu and Tb implantation on the radioluminescence (RL) properties of unimplanted and Cu- and Tb-implanted SrTiO₃ (STO) crystals were investigated. The changes induced by heavy ion implants of the surface clearly modify the initial strong RL signals seen near 400–750 nm. During heating there are step increases in intensity at the RL spectrum near 60, 40, and 82 K for unimplanted and Cu- and Tb-implanted samples, respectively.     

Calculation of the specific heat for the first order,tricritical and second order phase transitions in NH4C1

Abstract

This work presents our calculation for the specific heat C _v under an Ising model that uses our Raman frequencies of the _1/7TA (93cm ¹) and _1/5TO (144cm^?1) modes for NH₄C1. The specific heat calculation has been performed for first-order (P = 0kbar), tricritical (P=1.6kbar) and second-order (P = 2.8kbar) phase transitions in the NH₄C1 crystal. Our calculated C _v values are in good agreement with the experimentally observed Cp data from the literature for NH₄C1. This indicates that the NH₄C1 crystal can be adequately described in the lattice region by means of the Ising model studied here.     

Investigation of the design of a metal-lined fully wrapped composite vessel under high internal pressure

In this study, a Type III composite pressure vessel (ISO 11439:2000) loaded with high internal pressure is investigated in terms of the effect of the orientation of the element coordinate system while simulating the continuous variation of the fibre angle, the effect of symmetric and non-symmetric composite wall stacking sequences, and lastly, a stacking sequence evaluation for reducing the cylindrical section-end cap transition region stress concentration. The research was performed using an Ansys^® model with 2.9 l volume, 6061 T6 aluminium liner/Kevlar^® 49-Epoxy vessel material, and a service internal pressure loading of 22 MPa. The results show that symmetric stacking sequences give higher burst pressures by up to 15%. Stacking sequence evaluations provided a further 7% pressure-carrying capacity as well as reduced stress concentration in the transition region. Finally, the Type III vessel under consideration provides a 45% lighter construction as compared with an all metal (Type I) vessel.     

Critical Exponents of Kappa Carrageenan in the Coil-Helix and Helix-Coil Hysteresis Loops

The steady-state fluorescence technique was used to study coil-helix (sol-gel) and helix-coil (gel-sol) transitions of the kappa carrageenan-water system with various carrageenan contents. Fluorescence (I) and scattered light (I_sc ) intensities were measured against temperature to determine critical phase transition temperatures and exponents. It was observed that the coil-helix transition temperatures, T_ch were much lower than the helix-coil (T_hc ) transition temperatures due to the hysteresis of the phase transition loops. The gel fraction exponent (β) was measured and found to be in accord with the classical Flory-Stockmayer model.     

The Limiting Spectral Measure for Ensembles of Symmetric Block Circulant Matrices

Given an ensemble of N×N random matrices, a natural question to ask is whether or not the empirical spectral measures of typical matrices converge to a limiting spectral measure as N→∞. While this has been proved for many thin patterned ensembles sitting inside all real symmetric matrices, frequently there is no nice closed form expression for the limiting measure. Further, current theorems provide few pictures of transitions between ensembles. We consider the ensemble of symmetric m-block circulant matrices with entries i.i.d.r.v. These matrices have toroidal diagonals periodic of period m. We view m as a “dial” we can “turn” from the thin ensemble of symmetric circulant matrices, whose limiting eigenvalue density is a Gaussian, to all real symmetric matrices, whose limiting eigenvalue density is a semi-circle. The limiting eigenvalue densities f _m show a visually stunning convergence to the semi-circle as m→∞, which we prove. In contrast to most studies of patterned matrix ensembles, our paper gives explicit closed form expressions for the densities. We prove that f _m is the product of a Gaussian and a certain even polynomial of degree 2m?2; the formula is the same as that for the m×m Gaussian Unitary Ensemble (GUE). The proof is by derivation of the moments from the eigenvalue trace formula. The new feature, which allows us to obtain closed form expressions, is converting the central combinatorial problem in the moment calculation into an equivalent counting problem in algebraic topology. We end with a generalization of the m-block circulant pattern, dropping the assumption that the m random variables be distinct. We prove that the limiting spectral distribution exists and is determined by the pattern of the independent elements within an m-period, depending not only on the frequency at which each element appears, but also on the way the elements are arranged.     

Non-cooperative joint replenishment under asymmetric information

We consider jointly replenishing n ex-ante identical firms that operate under an EOQ like setting using a non-cooperative game under asymmetric information. In this game, each firm, upon being privately informed about its demand rate (or inventory cost rate), submits a private contribution to an intermediary that specifies how much it is willing to pay for its replenishment per unit of time and the intermediary determines the maximum feasible frequency for the joint orders that would finance the fixed replenishment cost. We show that a Bayesian Nash equilibrium exists and characterize the equilibrium in this game. We also show that the contributions are monotone increasing in each firm’s type. We finally conduct a numerical study to compare the equilibrium to solutions obtained under independent and cooperative ordering, and under full information. The results show that while information asymmetry eliminates free-riding in the contributions game, the resulting aggregate contributions are not as high as under full information, leading to higher aggregate costs.     

Molecular structure,vibrational spectral investigation and the confirmation analysis of 4-Methylesculetin molecule

In this work, FT-IR, FT-Raman, and FT-NMR spectra of 4-Methylesculetin molecule are presented for the first time. FT-IR, FT-Raman, and FT-NMR spectra of 4MEC have been recorded and analyzed. The FT-IR and FT-Raman spectra of this molecule are recorded at 4000-400 cm^?1 and 50–3500 cm^?1, respectively. The infrared vibrational frequencies, absolute intensities, potential energy profile, HOMO-LUMO plot and NBO analysis of the molecule have been also predicted using Becke’s three-parameter hybrid B3LYP method in the density functional theory DFT method. Calculated and experimental data are in good agreement.