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 energy and change in entropy of the overall reaction are equal to -548268.223 kcal/mol, 30831.951 kcal/mol and 48.552 cal/mol.deg, respectively. The activation energy is 46176.405 kcal/mol. The reaction rate is equal to .
Polyaniline organic Semiconductor polymer was prepared by oxidation polymerization by adding hydrochloric acid concentration of 0.1M and potassium per sulfate concentration of 0.2M to 0.1M of aniline at room temperature, the polymer was deposited at glass substrate, the structural and optical properties were studies through UV-VIS, IR, XRD measurements, films have been operated as a sensor of vapor H2SO4 and HCl acids.
In the present work, a kinetic study was performed to the extraction of phosphate from Iraqi Akashat phosphate ore using organic acid. Leaching was studied using lactic acid for the separation of calcareous materials (mainly calcite). Reaction conditions were 2% by weight acid concentration and 5ml/gm of acid volume to ore weight ratio. Reaction time was taken in the range 2 to 30 minutes (step 2 minutes) to determine the reaction rate constant k based on the change in calcite concentration. To determine value of activation energy when reaction temperature is varied from 25 to 65 , another investigation was accomplished. Through the kinetic data, it was found that selective leaching was controlled by surface chemical reactio
... Show MorePulsatile drug delivery systems are time-controlled dosage forms which are designed to release the active pharmaceutical ingredient after a predetermined lag time to synchronize the disease circadian rhythm. A migraine shows circadian rhythm with a marked increase in attacks between 6 a.m. and 8 a.m.
Sumatriptan is a selective agonist at serotonin (5-Hydroxy tryptamine1 (5-HT1))receptors, is an effective treatment for acute migraine attacks.
The aim of this work is to prepare time-controlled press-coated tablet with a lag time of 5.45 hrs.
Six formulas of fast dissolving core tablets and three formulas of press-coated tablets were prepared by using direct compression method using different variables to prepa
... Show MoreTo obtain the approximate solution to Riccati matrix differential equations, a new variational iteration approach was proposed, which is suggested to improve the accuracy and increase the convergence rate of the approximate solutons to the exact solution. This technique was found to give very accurate results in a few number of iterations. In this paper, the modified approaches were derived to give modified solutions of proposed and used and the convergence analysis to the exact solution of the derived sequence of approximate solutions is also stated and proved. Two examples were also solved, which shows the reliability and applicability of the proposed approach.
Density Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.
The city of Samawah is one of the most important cities which emerged in the poverty area within the poverty map produced by the Ministry of Planning, despite being an important provincial centre. Although it has great development potentials, it was neglected for more than 50 years,. This dereliction has caused a series of negative accumulations at the urban levels (environmental, social and economic). Therefore, the basic idea of this research is to detect part of these challenges that are preventing growth and development of the city. The methodology of the research is to extrapolate the reality with the analysis of the results, data and environmental impact assessment of the projec
Objective: the aim of this study is to invest age and determine the effect of using (2) packing
technique (conventional and new tension technique) on hardness of (2) types of heat cure acrylic
resin which are (Ivoclar and Qual dental type).
Methodology : this study was intended the using of two types of heat cure acrylic (IVoclar and
Qual dental type) which are used in construction of complete denture which packed in two different
packing technique (conventional and new tension technique) and accomplished by using a total of
(40) specimens in diameter of ( 2mm thickness, 2 cm length and 1 cm width) . This specimens were
sectioned and subdivide into (4) group each (10) specimens for one group , then signed as (A, Al B
Spatial data observed on a group of areal units is common in scientific applications. The usual hierarchical approach for modeling this kind of dataset is to introduce a spatial random effect with an autoregressive prior. However, the usual Markov chain Monte Carlo scheme for this hierarchical framework requires the spatial effects to be sampled from their full conditional posteriors one-by-one resulting in poor mixing. More importantly, it makes the model computationally inefficient for datasets with large number of units. In this article, we propose a Bayesian approach that uses the spectral structure of the adjacency to construct a low-rank expansion for modeling spatial dependence. We propose a pair of computationally efficient estimati
... Show MoreThe aim of this paper is to present the numerical method for solving linear system of Fredholm integral equations, based on the Haar wavelet approach. Many test problems, for which the exact solution is known, are considered. Compare the results of suggested method with the results of another method (Trapezoidal method). Algorithm and program is written by Matlab vergion 7.