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Molecular Dynamics Simulation of Imidazole Aqueous Solution at 298.15, 303.15 and 308.15 K

  M D simulation of Imidazole aqueous solution at 298.15, 303.15 and 308.15 K was carried out by using OPLS force field from this simulation we calculate RDF of N-H… OH2 and N…HOH type of interactions, the results show that the hydration shell around N-H site at 5A0 decade with the increase of temperature and reformed at 10A0, so N site has two conserved hydration shells at approximate 4 and 6A0 respectively these are stable in this temperature range but the order and number of water molecules are varying with temperature specially the hydration shell at 4A0

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Publication Date
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Synthesis and Spectral Studies of Co(II),Ni(II),Zn(II) and Cd(II) Complexes with Ligand 2-[4- Carboxy methyl phenyl azo] -4,5-diphenyl imidazole (4CMeI)

A new chelate complexes of Co(II),Ni(II),Zn(II) and Cd(II) were prepared by reacting these ions with the ligand 2-[4- Carboxy methyl phenyl azo]-4,5-diphenyl imidazole (4CMeI) The preparation were conducted after fixing the optimum conditions such as (pH) and concentration .UV- visible spectra of these complex solutions were studied for a range of (pH) and concentration which obey lampert-Beers Law.The structures of complexes were deduced according to mole ratio method which were obtained from the spectroscopic studies of the complex solutions .The ratios of metal: ligand obtained were (1:2) for all complexes..(UV-Vis) absorption spectra and The infrared spectra of the chelating complexes were studied ,this may indicate that coordination be

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Publication Date
Mon Dec 01 2008
Journal Name
Al-khwarizmi Engineering Journal
Effect of Chloride Ions on the Corrosion Behavior of Al – Zn Alloy in NaOH Solution at Four Different Temperatures

This research involves study effect of chloride ions in concentration range (0.01 – 0.50 mol.dm-3) on the corrosion behavior of Al-Zn alloy in basic media of 1x10-3 mol.dm-3 NaOH at pH=11 and four different temperatures in the range (298-313 K). Cathodic and anodic Tafel slopes (bc &ba) and transfer coefficients (αc & αa) were calculated and the results interprets according to the variation of the rate – determining steps. The results also indicate that the chloride ions are bonded chemically in the interface as an initial step of formation of different mixed oxohydroxy – and chloro complexes. Polarization resistance (Rp) is calculates

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Publication Date
Tue Mar 30 2021
Journal Name
Baghdad Science Journal
Diversity Assessment by Molecular Barcoding and Seed Morphology in Ricinus communis L.: Molecular diversity of Ricinus seeds

Fourteen morphologically varied Ricinus communis L. seeds were collected from different localities in Egypt, El-Sudan and Saudi Arabia. Seed morphology and ITS barcoding analysis were performed to assess their diversity and phylogenetic relationship. Sequence’s alignment of nrITS region from different accessions display high levels of genetic similarities. Cluster analysis could not group different accessions according to their geographical distribution. Nevertheless, the genetic barcodes are interestingly matched with the morphological features of the Ricinus seeds. In conclusion, seed morphology proved to be a valuable tool in evaluating biodiversity and phylogenetic relationship in plant species with different loca

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Publication Date
Fri Sep 22 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Equilibrium, Kinetic and Mechanistic Studies of Formation of Cis- mono (AA)bis (oxaJato) Chromate (III) C,omplex (where AA is · glycine, alanine and histidine)In Monderately Aqueous Acidic Solution

Equilrium, kinetic  and mechanistic studies  for  thcoordination of

 

;

 

some amino acids  "'AA'1

 

glycine,  alanine, .a:ncl  histidine, to  Cr  (Ill)

 

center  of trans .[Cr(ox}2(B.2 0hr   {TJ'} cornplein monderarely  acidic

range ofpH=4.8-6-.7 ( p =Q.4M NaN03) are  reported.  The equili rium

c.onsta:nts   at  25°C   .were  found   logKequ.=4.95J ,5.206and5.128for glycine, alap.ine, md

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Publication Date
Thu Oct 18 2018
Journal Name
Proceedings Of The Future Technologies Conference (ftc) 2018
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Publication Date
Mon Jun 30 2008
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Simulation of Wiped Film Evaporator

A mathematical model and associated computer program were developed to simulate the steady state operation of wiped film evaporators for the concentration of glycerol-water solution. In this model, various assumptions were made to facilitate the mathematical model of the wiped film evaporator. The fundamental phenomena described were: sensible heating of the solution and vaporization of water. Physical property data were coded into the computer program, which performs the calculations of this model. Randomly selected experiments were carried out in a small scale wiped film evaporator from ALVAL COMPANY, using different concentrations of the glycerol solution (10, 30 and 50 Wt. %) for different feed rates (30, 50, 80, 100 and 120 l/h) and

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Publication Date
Sun Jan 01 2017
Journal Name
Kufa Journal For Nursing Sciences
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Publication Date
Wed Dec 13 2017
Journal Name
Al-khwarizmi Engineering Journal
Large Eddy Simulation in Duct Flow

In this paper, the problem of developing turbulent flow in rectangular duct is investigated by obtaining numerical results of the velocity profiles in duct by using large eddy simulation model in two dimensions with different Reynolds numbers, filter equations and mesh sizes. Reynolds numbers range from (11,000) to (110,000) for velocities (1 m/sec) to (50 m/sec) with (56×56), (76×76) and (96×96) mesh sizes with different filter equations. The numerical results of the large eddy simulation model are compared with k-ε model and analytic velocity distribution and validated with experimental data of other researcher. The large eddy simulation model has a good agreement with experimental data for high Reynolds number with the first, seco

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Publication Date
Fri Jul 01 2022
Journal Name
Iraqi Journal Of Science
The Effect of Disease and Harvesting on The Dynamics of Prey-Predator System

In this paper an eco-epidemiological system has been proposed and studied analytically as well as numerically. The boundedness, existence and uniqueness of the solution are discussed. The local and global stability of all possible equilibrium point are investigated. The global dynamics is studied numerically. It is obtained that system has rich in dynamics including Hopf bifurcation.

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Publication Date
Sun Sep 30 2007
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Estimation and Simulation in Batch Fermentation of Baker's Yeast Production

Baker's Yeast is an important additive among the substances, which improves bred quality, thus, a consideration has been made to study the conditions and parameters that affecting the production of the yeast in a batch fermenter experimentally and theoretically. Experimental runs were implemented in a 12-liter pilot-scale fermenter to predict the rate of growth and other parameters such as amount of additive consumed and the amount of heat generated. The process is modeled and performed using a computer programming prepped for this purpose, the model gave a good agreement comparing to the experimental work specially in the log phase.

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