The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were  compared with experimental measurements, specificall

This study aims to analyze the spectral properties of plasma produced from rice husk(Rh) using the laser breakdown spectroscopy (LIBS) method. The plasma generation process used the fundamental harmonic (1064 nm) of a Q-switched Nd:YAG laser. Yttrium aluminum garnet (YAG) is a man-made crystalline material. The laser fired pulses with a duration of 10 ns and a repetition rate of 6 Hz. Thus, the energy outputs achieved were 50–200 mJ at the wavelength of 1064 (nm). The silica content in the rice hulls was verified using an XRF measurement, which revealed the presence of silica in the rice hulls in a high percentage. Precise beam focusing was achieved by focusing the laser on the target material. This target material is placed with

This investigation reports application of a mesoporous nanomaterial based on dicationic ionic liquid bonded to amorphous silica, namely nano-N,N,N′,N′-tetramethyl-N-(silican-propyl)-N′-sulfo-ethane-1,2-diaminium chloride (nano-[TSPSED][Cl]2), as an extremely effectual and recoverable catalyst for the generation of bis(pyrazolyl)methanes and pyrazolopyranopyrimidines in solvent-free conditions. In both synthetic protocols, the performance of this catalyst was very useful and general and presented attractive features including short reaction times with high yields, reasonable turnover frequency and turnover number values, easy workup, high performance under mild conditions, recoverability and reusability in 5 consecutive runs without lo

A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na

The transfer of chemical pollutants from bottled water into water due to heat, sunlight and poor storage is one of the most serious threats to human health around the world, the objective of this study was to estimate the pH value and the transport of heavy metals from plastic bottles to water, for this purpose, 30 bottles of water for 10 local brands were collected and divided into three groups, the first was left at room temperature 25°C, The second was placed in a heat oven at 25°C and the third in another oven at 50°C for two weeks. The results showed significant differences at (P<0.05) between water samples, pH value and concentrations of heavy metals (Sb, Pb, Ni, Cu, Cr, Cd and Fe) we

The reduction of vibration properties for composite material (woven roving E-glass fiber plies in thermosetting polyester matrix) is investigated at the prediction time under varied combined temperatures (60  to -15) using three types of boundary conditions like (CFCF, CCCF, and CFCC). The vibration properties are the amplitude, natural frequency, dynamic elastic moduli (young modulus in x, y directions and shear modulus in 1, 2 plane) and damping factor. The natural frequency of a system is a function of its elastic properties, dimensions, and mass. The woven roving glass fiber has been especially engineered for polymer reinforcement; but the unsaturated thermosetting polyester is widely used, offering a good balance of vibration p