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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 Sep 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Adsorption of Heavy Metals from Aqueous Solution onto Sawdust Activated Carbon

In this study, sawdust as a cheap method and abundant raw material was utilized to produce active carbon (SDAC). Physiochemical activation was utilized where potassium hydroxide   used as a chemical activating agent and carbon dioxide was used as a physical activating agent. Taguchi method of experimental design was used to find the optimum conditions of SDAC production. The produced SDAC was characterized using SEM to investigate surface morphology and BET to estimate the specific surface area. SDAC was used in aqueous lead ions adsorption. Adsorption process was modeled statistically and represented by an empirical model. The highest specific surface area of SDAC was 688.3 m2/gm. Langmuir and Freundlich isotherms were used to

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Publication Date
Mon May 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Removal of Methyl Orange From Aqueous Solution By Iraqi Bentonite Adsorbent

 The adsorption behavior of methyl orange from aqueous solution on Iraqi bentonite was investigated. The effects of various parameters such as initial concentration of methyl orange, amount of adsorbent, ionic strength and temperature on the adsorption capacity has been studied. The percentage removal of methyl orange increased with the decrease of initial concentration of methyl orange and it increased with the increase of dose of adsorbent. The adsorbed amount of methyl orange decrease with increasing ionic strength and an increase in temperature. The equilibrium adsorption isotherms have been analysed by the linear, Langmuir and Temkin models. The Langmuir isotherms have the highest correlation coefficients. Thermodynamic paramet

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Publication Date
Thu Jan 30 2020
Journal Name
Journal Of Engineering
Removal of Reactive Dyes by Electro Coagulation Process from Aqueous Solution

The presence of dyes in wastewater has become a major issue all over the world. The discharge of dyes in the environment is concerned for both toxicological and esthetical reasons. In this study, the removal of dyes from aqueous solution by electrocoagulation using aluminum electrodes as cathode and anode were investigated with the electrocoagulation cell of 1litter. The study included: the impact of various operating parameters on the dyes removal efficiency like pH, NaCl concentration, distance between electrodes, voltage, initial dyes concentration and type of electrodes. The dye (congo red) concentrations were (50, 100, 150, and 200 ppm), stirring speed was 120 rpm at room temperature. pH used was maintained constant

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Publication Date
Thu Apr 18 2019
Journal Name
Iraqi Journal Of Science
Simple Colorimetric Method Using Aqueous Solution to Detect Heavy Metal

Simple method has been used to determine the absence of heavy metals in an aqueous solution. Fluorescein was used as the base colorimetric materialThis was doped with CuCl2 and the final solution showeda clear change in color. This change was correlated with the change in both pH and electrical conductivity of the solution. The optical property as an obvious change of the spectra was observed. Therefore, this simple method could be proposed as a method to detectheavy metals in any solution.

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Publication Date
Wed May 01 2019
Journal Name
Iraqi Journal Of Science
Biosorption of Pb and Ni From Aqueous Solution by Staphylococcus Aureus, Pantoea and Pseudomonas Aeruginosa

     The presence of heavy metal in environment associated with several health problems. The clean up environment from lead (Pb) and Nickel (Ni) represent major challenges. In his study, planktonic and immobilized bacteria were used to purify the water from Pb and Ni in Lab. In the present study, three bacterial isolates of Staphylococcus aureus (isolated from wound swaps), Pseudomonas aeruginosa (isolated from wound swaps) and Pantoea (isolated from urine samples) and identified using biochemical methods to check their ability to biosorb Pb and Ni. Ten PPM of Pb and Ni were added to the deionized distilled water and 107 c.f.u. of planktonic bacteria were used to biosorpe Pb and Ni. Similar experiment was repeated but

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Publication Date
Tue Aug 01 2023
Journal Name
Baghdad Science Journal
Kinetic and Theoretical Study of Removal Gentian Violet from Aqueous Solution Using Stachy Plant

     The main parameters and methods influencing the removal of Gentian Violet (GV) dye from aqueous media were investigated using a stachy plant in this study. The surface of the stachy plant was determined using FTIR spectra. Adsorption is influenced by the adsorbent's characteristic groups. The research took into account the usual conditions for GV dye adsorption by the stachy plant, such as the impact of contact time. Mass dosage , after 0.3 g the amount of adsorbed dye declines. Study pH and ionic strength, the results obtained showed that at pH 3 the largest adsorption of (GV) was seen, while at pH 9, the lowest adsorption was observed  at 298 K, the adsorption kinetics and equilibrium constants were achieved, and the equilibr

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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Adsorption of Congo Red Dye from Aqueous Solution onto Natural and Modified Bauxite Clays

The adsorption behavior of congo red dye from its aqueous solutions was investigated onto natural and modified bauxite clays. Both bauxite and modified bauxite are primarily characterized by using, FTIR, SEM, AFM, and XRD. Several variables are studied as a function of adsorption including contact time, adsorbent weight, pH, ionic strength, particle size and temperature under batch adsorption technique. The absorbance of the solution before and after adsorption was measured spectrophotometrically. The equilibrium data fit with Langmuir model of adsorption and the linear regression coefficient R2 is found to be 0.9832 and 0.9630 for natural and modified bauxite respectively at 37.5°C which elucidate the best fitting isotherm model. The gene

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Publication Date
Tue Dec 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Adsorption of Cd(II) and Pb(II) Ions from Aqueous Solution by Activated Carbon

Heavy metal consider as major environmental pollutants. Many of industrial wastewater effluents contain a wide range of these heavy metals. The adsorption of Cd2+ and Pb2+ metal ions from aqueous solution by activated carbon was studied. The results showed that maximum adsorption capacity occurred at 486.9×10-3 mg/kg for Pb2+ ion and 548.8×10-3 mg/kg for Cd2+ ion. The adsorption in a mixture of the metal ions had a balancing effect on the adsorption capacity of the activated carbon. The adsorption capacity of each metal ion was affected by the presence of other metal ions rather than its presence individually. The study showed the presence of other heavy metals attribute to the reduction in the activated carbon capacity, and the adsorp

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Publication Date
Sun Mar 01 2015
Journal Name
Baghdad Science Journal
Removal of Direct 50 Dyes from Aqueous Solution Using Natural Clay and Organoclay Adsorbents

In this study, hexadecyltrimethylammonium bromide (HDMAB) - bentonite was synthesized by placing alkylammonium cation onto bentonite. Adsorption of textile dye such as direct Yellow 50 on natural bentonite and HDMAB -bentonite was investigated. The effects of pH, contact time,dosage clay and temperature were investigated experimentally .The Langmuir and Freundlish isotherms equations were applied to the data and values of parameters of these isotherm equations were evaluated. The study indicated that using 0.2 g of HDMAB (hexadecyltrimethylammonium bromide) lead to increase the percentage removal(R%) from 78% for pure bentonite to 99 %. The optimum pH value for the adsorption experiments was found to be pH=3 and therefore all the experim

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Publication Date
Sun Jan 22 2023
Journal Name
Baghdad Science Journal
Kinetic and Theoretical Study of Removal Gentian Violet from Aqueous Solution Using Stachy Plant

     The main parameters and methods influencing the removal of Gentian Violet (GV) dye from aqueous media were investigated using a stachy plant in this study. The surface of the stachy plant was determined using FTIR spectra. Adsorption is influenced by the adsorbent's characteristic groups. The research took into account the usual conditions for GV dye adsorption by the stachy plant, such as the impact of contact time. Mass dosage , after 0.3 g the amount of adsorbed dye declines. Study pH and ionic strength, the results obtained showed that at pH 3 the largest adsorption of (GV) was seen, while at pH 9, the lowest adsorption was observed  at 298 K, the adsorption kinetics and equilibrium constants were achieved, and the equ

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