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
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
... Show MoreIn this research, the dynamics process of charge transfer from the sensitized D35CPDT dye to tin(iv) oxide( ) or titanium dioxide ( ) semiconductors are carried out by using a quantum model for charge transfer. Different chemical solvents Pyridine, 2-Methoxyethanol. Ethanol, Acetonitrile, and Methanol have been used with both systems as polar media surrounded the systems. The rate for charge transfer from photo-excitation D35CPDTdye and injection into the conduction band of or semiconductors vary from a to for system and from a to for the system, depending on the charge transfer parameters strength coupling, free energy, potential of donor and acceptor in the system. The charge transfer rate in D35CPDT / the system is
... Show MoreMM Abdulwahhab, kufa Journal for Nursing sciences, 2017 - Cited by 1
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
... Show MoreIn 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
... Show MoreA 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
... Show MoreBaker'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.
This study deals with the absence of state control over the whole of the Syrian geography in creating an environment conducive to the emergence of a new force represented by armed groups and organizations that point to fundamental changes in the conflict and to transform competition for control over the land into a struggle for influence. Which in itself represents the prospects of change in the Syrian scene, and that understanding their interests requires shedding light on the extent of the continuation of this competition and the conflict on land and expansion at the expense of the other, and thus contribute to complicate the Syrian scene, especially after attempts to bite Of land and annexation to each party's areas of influence, espe
... Show More