Polyvinyl chloride supported silver molybdate composite material is used to develop by solution casting method. This membrane was characterized by various instrumental techniques such as Fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA) and scanning electron microscopy (SEM) analyses. These characterizations are used to understand the functional groups,thermal sta...

In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular...

By studying the properties of matter during heavy-ion collisions, a better understanding of the Quark-Gluon plasma is possible. One of the main areas of this study is the calculation of the magnetic field, particularly how the values of conductivity affects this field and how the field strength changes with proper time. In matching the theoretical calculations with results obtained in lab, two diffe...

the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...

Molecular modeling analysis of charge density and heat of fornation by PM3 method as well as C, H NMR and 2D-NMR measurements of histidine (substrate) and some of its derivatives as histidine decarboxylase inhibitors were performed. It was established that the atom, usually nitrogen, which forms internal aldimine with pyridoxal5 -phosphate (PLP), (coenzyme), has negative and almost equal ...

In this report, the distribution and deviation of electric field in the active medium of the TE CO2 laser has been investigated due to the injection of net electron charge beam as a plasma generator. Some parameters of system have been considered, such as density and mean-free-path of injected charge beam. The electric potential and electric field distribution have been simulated by solving the...

The reactivity of the protonated and hydroxylated sphalerite (1 1 0) surface with xanthate was simulated using the density functional theory (DFT). The difference between the energy of the lowest unoccupied molecular orbital of the sphalerite surface and the energy of the highest occupied molecular orbital of xanthate (  was used to compare the reaction capability of xanthate with fresh and fun...