The physical substance at high energy level with specific circumstances; tend to behave harsh and complicated, meanwhile, sustaining equilibrium or non-equilibrium thermodynamic of the system. Measurement of the temperature by ordinary techniques in these cases is not applicable at all. Likewise, there is a need to apply mathematical models in numerous critical applications to measure the temperature accurately at an atomic level of the matter. Those mathematical models follow statistical rules with different distribution approaches of quantities energy of the system. However, these approaches have functional effects at microscopic and macroscopic levels of that system. Therefore, this research study represents an innovative of a wi

Anew mixed compound complexes derived from 2-phenyl-2-(o-tolylamino) Acetonitrile as primary ligand (L1) and histidine (L2) as secondary ligand have been prepared and characterized by conventional techniques, elemental microanalysis (C.H.N), Fourier transform infrared, ultra violet-visible spectra, , flame atomic absorption, molar conductivity, magnetic susceptibility measurement and 1H-NMR spectra. From IR data which appear chelating behavior of the amino acid ligand (L2) toward transition metal ions is via carboxylate oxygen, amino nitrogen and imidazol nitrogen as tridentate ligand while second ligand (L1) chelating through N-nitrile and N-aniline, according to all above technics the octahedral shapes were expected for these complexes as

Twelve compounds containing a sulphur- or oxygen-based heterocyclic core, 1,3- oxazole or 1,3-thiazole ring with hydroxy, methoxy and methyl terminal substituent, were synthesized and characterized. The molecular structures of these compounds were performed by elemental analysis and different spectroscopic tequniques. The liquid crystalline behaviors were studied by using hot-stage optical polarizing microscopy and differential scanning calorimetry. All compounds of 1,4- disubstituted benzene core with oxazole ring display liquid crystalline smectic A (SmA) mesophase. The compounds of 1,3- and 1,4-disubstituted benzene core with thiazole ring exhibit exclusively enantiotropic nematic liquid crystal phases.

This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni

This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni

In this study, a mathematical model is presented to study the chemisorption of two interacting atoms on solid surface in the presence of laser field. Our mathematical model is based on the occupation numbers formula that depends on the laser field which we derived according to Anderson model for single atom adsorbed on solid surface. Occupation numbers formula and chemisorption energy formula are derived for two interacting atoms (as a diatomic molecule) as they approach to the surface taking into account the correlation effects on each atom and between atoms. This model is characterized by obvious dependence of all relations on the system variables and the laser field characteristics which gives precise description for the molecule –

A series of lanthanide metal (???) complexes have been prepared from the new azo ligand, 3-(1-methyl-2-benzimidazolylazo)-Tyrosine (MBT). The structural feature were confirmed on the basis of their elemental analysis, metal content, molar conductance, magnetic measurement, FTIR, 1 HNMR and UV-Vis spectra studies. The isolated complexes were found to have a mole ratio (1:2) (metal:ligand) stoichiometry with the general formula [Ln(MBT)2]Cl (Ln(???) = La, Ce, Pr, Nd, Sm, Eu and Gd). The chelates were found to have octahedral structures. The FTIR spectra shows that the ligand (MBT) is coordinated to lanthanide ions as a N, N, O-tridentate anion via benzimidazole nitrogen, azo nitrogen and oxygen of hydroxyl after deprotonation. Com

It is important to note that Posaconazole (POCZ) is a newly developed extended-spectrum triazole that belongs to BCS class II and has a solubility of less than 1µg/ml. In patients with a weakened immune system, POCZ has been shown to be effective as an antifungal treatment for invasive infections caused by candida and aspergillus species. The nano-micelles technique can be used to increase POCZ solubility. In order to increase their apparent solubility in water, nano-micelles are made by combining macromolecules that self-assemble into ordered structures capable of entrapping hydrophobic drug molecules in the interior domain. Dispersed colloidal systems, of which nano-micelles are a subset, are a large and diverse group. Composed of a p