The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. The chemical reactivity of the Indigo dye was evaluated by comparing the potential energy stability of the mean bonds. Seven transition states were suggested and studied to estimate the actually starting step of the degradation reaction. The bond length and bond angle calculations indicate that the best active site in the Indigo dye molecule is at C10=C11.  The most possible transition states are examined for all suggested paths of Indigo dye degradation predicated on zero-point energy and imaginary frequency. The first starting step of the reaction mechanism is proposed. The change in enthalpy, Gibbs free energ

We have investigated the photoemission and electronic properties at the PTCDI molecules interface on TiO2 and ZnO semiconductor by means of charge transition. A simple donor acceptor scenario used to calculate the rate for electron transfer of delocalized electronics in a non-degenerately TiO2 and ZnO electrodes to redox localized acceptors in an electrolytic. The dependent of electronic transition rate on the potential at contact of PTCDI with TiO2 and ZnO semiconductors, it has been discussion using TiO2 and ZnO electrodes in aqueous solutions. The charge transfer rate is determining by the overlapping electronic coupling to the TiO2 and ZnO electrodes, the transition energy, potential and polarity media within the theoretical scenario of

In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k

The present work aims to study forward osmosis process using different kinds of draw solutions and membranes. Three types of draw solutions (sodium chloride, sodium formate, and sodium acetate) were used in forward osmosis process to evaluate their effectiveness with respect to water flux and reverse salt flux. Experiments conducted in a laboratory-scale forward osmosis (FO) unit in cross flow flat sheet membrane cell.  Three types of membranes (Thin film composite (TFC), Cellulose acetate (CA), and Cellulose triacetate (CTA)) were used to determine the water flux under osmotic pressure as a driving force. The effect of temperature, draw solution concentration, feed and draw solution flow rate, and membrane types, were studied with

This work deals with separation of the aromatic hydrocarbons benzene, toluene, and xylene (BTX) from reformate. The separation was examined using adsorption by molecular sieve zeolite 13X in a fixed bed process. The concentration of aromatic hydrocarbons in the influent and effluent streams was measured using gas chromatography. The effect of flow rate and bed length of adsorbent on the adsorption of multicomponent hydrocarbons and adsorption capacity of molecular sieve was studied. The tendency of aromatic hydrocarbons adsorption from reformate is in the order: benzene >toluene>xylenes.