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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
Tue Apr 24 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Three Locally Clays as A Surfaces for Adsorption of Cephalexin Monohydrate From Aqueous Solution: Thermodynamic and Desorption Equilibrium

    The  adsorption of cephalexin.H2O from aqueous solution on attapulgite, bentonite and kaolin has been studied at the human body temperature (37.5ËšC) and at 5, 27, 47ËšC in 0.1M hydrochloric acid (pH 1.2). The value of pH 1.2 has been chosen to simulate the pH of stomach fluid. The clays show the following order: Bentonite > attapulgite > kaolin, for their activity to adsorb cephalexin.H2O. The charged clay particles can attract molecules either by electrostatic forces, for the molecules of oppositely charged, or by inducing dipole formation in the neutral molecule. The L-shaped adsorption isotherm indicated that drug molecules arrangement in a flat geometry on the clay surface. The

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Publication Date
Fri Jan 01 2021
Journal Name
Desalination And Water Treatment
Electrosorption of cadmium ions from the aqueous solution by a MnO2/carbon fiber composite electrode

The nanostructured MnO2 /carbon fiber (CF) composite electrode was prepared using the anodic electrodeposition process. The crystal structure and morphology of MnO2 particles were determined with X-ray diffraction and field-emission scanning electron microscopy. The electrosorptive properties of the prepared electrode were investigated in the removal of cadmium ions from aqueous solution, and the effect of pH, cell voltage, and ionic strength was optimized and modeled using the response surface methodology combined with Box–Behnken design. The results confirm that the optimum conditions to remove Cd(II) ions were: pH of 6.03, a voltage of 2.77 V, and NaCl concentration of 3 g/L. The experimental results showed a good fit for the Freundli

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Publication Date
Fri Jan 26 2024
Journal Name
Iraqi Journal Of Science
Removal of Iron (Iii) Ion from Aqueous Solution using Polyacrylic Acid Hydorgel Beads as Adsorbent

This research focuses on the removal and adsorption of Fe (III) ion using a low cost commercial polyacrylic acid hydrogel beads as adsorbent. The effects of time, initial concentration and pH on the metal ion adsorption capacity were investigated. The regeneration of the hydrogel bead and recovery of the metal ion adsorbed were study. The adsorption isotherm models were applied on experimental data and it is shown that the Langmuir model was the best one for Fe (III) ion removal. The maximum capacity was calculated. First-order and second- order kinetic models were used and it is shown that the experimental data was in reliable compliance with the first- order model with R2 value of (0.9935, 0.9011, 0.9695, 0.9912) for all concentrations

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Publication Date
Sun Jan 01 2023
Journal Name
Alexandria Engineering Journal
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Removal Color Study of Toluidine Blue dye from Aqueous Solution by using Photo-Fenton Oxidation

The degradation of Toluidine Blue dye in aqueous solution under UV irradiation is investigated by using photo-Fenton oxidation (UV/H2O2/Fe+). The effect of initial dye concentration, initial ferrous ion concentration, pH, initial hydrogen peroxide dosage, and irradiation time are studied. It is found put that the removal rate increases as the initial concentration of H2O2 and ferrous ion increase to optimum value ,where in we get more than 99% removal efficiency of dye at pH = 4 when the [H2O2] = 500mg / L, [Fe + 2 = 150mg / L]. Complete degradation was achieved in the relatively short time of 75 minutes. Faster decolonization is achieved at low pH, with the optimal value at pH 4 .The concentrations of degradation dye are detected by spectr

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Publication Date
Mon Jul 24 2023
Journal Name
Pollution Research
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Publication Date
Thu Jun 29 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Emulsion Liquid Membrane for Pesticides Removal from Aqueous Solution: Emulsion Stability, Extraction Efficiency and Mass Transfer Studies

The current study investigated the stability and the extraction efficiency of emulsion liquid membrane (ELM) for Abamectin pesticide removal from aqueous solution. The stability was investigated in terms of droplet emulsion size distribution and emulsion breakage percent. The proposed ELM included a mixture of corn oil and kerosene (1:1) as a diluent, Span 80 (sorbitan monooleate) as a surfactant and hydrochloric acid (HCl) as a stripping agent without utilizing a carrier agent. Parameters such as homogenizer speed, surfactant concentration, emulsification time and internal to organic volume ratio (I/O) were evaluated. Results show that the lower droplet size of 0.9 µm and higher stable emulsion in terms of breakage percent of 1.12 % were

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Publication Date
Thu Jun 29 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Emulsion Liquid Membrane for Pesticides Removal from Aqueous Solution: Emulsion Stability, Extraction Efficiency and Mass Transfer Studies

The current study investigated the stability and the extraction efficiency of emulsion liquid membrane (ELM) for Abamectin pesticide removal from aqueous solution. The stability was investigated in terms of droplet emulsion size distribution and emulsion breakage percent. The proposed ELM included a mixture of corn oil and kerosene (1:1) as a diluent, Span 80 (sorbitan monooleate) as a surfactant and hydrochloric acid (HCl) as a stripping agent without utilizing a carrier agent. Parameters such as homogenizer speed, surfactant concentration, emulsification time and internal to organic volume ratio (I/O) were evaluated. Results show that the lower droplet size of 0.9 µm and higher stable emulsion in terms of breakage percent of 1.12 % we

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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Using Phragmites australis(Iraqi plant) to remove the Lead (II) Ions form Aqueous solution.

Lead remediation was achieved using simple cost, effective and eco-friendly way from industrial wastewater. Phragmitesaustralis (P.a) (Iraqi plant), was used as anovel biomaterial to remove lead ions from synthesized waste water. Different parameters which affected on adsorption processes were investigated like adsorbent dose, pH, contact time, and adsorbent particle size, to reach the optimized conditions (maximum adsorption). The adsorption of Pb (?) on (P.a) involved fast and slow process as a mechanism steps according to obey two theoretical adsorption isotherms; Langmuir and Freundlich. The thermos dynamic adsorption parameters were evaluated also. The (?H) obtained positive value that meanes adsorption of lead ions was an endothermic

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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Using Phragmites australis(Iraqi plant) to remove the Lead (II) Ions form Aqueous solution.

Lead remediation was achieved using simple cost, effective and eco-friendly way from industrial wastewater. Phragmitesaustralis (P.a) (Iraqi plant), was used as anovel biomaterial to remove lead ions from synthesized waste water. Different parameters which affected on adsorption processes were investigated like adsorbent dose, pH, contact time, and adsorbent particle size, to reach the optimized conditions (maximum adsorption). The adsorption of Pb (?) on (P.a) involved fast and slow process as a mechanism steps according to obey two theoretical adsorption isotherms; Langmuir and Freundlich. The thermos dynamic adsorption parameters were evaluated also. The (?H) obtained positive value that meanes adsorption of lead ions was an endothermic

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