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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
Wed Apr 26 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Adsorption of Mono Substituted Nitro Phenols From Aqueous Solution on the Zemeej Surface at Different Temperatures

   Adsorption of o-Nitrophenol (o-Nph), m- Nitrophenol (m-Nph) and p- Nitrophenol (pNph) on the sedimentary sand of the Tigress River which is known locally by “Zemeej” from aqueous solution at 288, 298, 308, 318 and 328 k0 . This study indicates that o-Nph and mNph take multi-layered S type according to Giles classification while p-Nph takes a multilayered L type according to the same classification. The isotherms treated by Freundlich model and show a good response to this model because the heterogeneous nature of the surface. The adsorption for all materials was endothermic as shown from ΔH values and explained through the porous nature of the surface, the remaining thermodynamic functions ΔG and ΔS w

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Publication Date
Mon Nov 21 2022
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn: 2789-3219 )
Nanotechnology at the Molecular Level

Materials with external dimensions of one or more nanometers are referred to as nanomaterials. These structures result from a number of manufacturing processes. They are used in many industries, including pharmaceuticals, which is the most significant one. Numerous variables, including size, shape, surface morphology, crystallinity, solubility, etc., affect physical properties. While new physical and chemical processes are being created constantly, the biological method is the ideal strategy for synthesizing nanoparticles since it is straightforward, safe, and economical. Different kinds of nanoparticles can be metabolically synthesized by a wide variety of biological sources, including plants, bacteria, fungi, and yeast. There are

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
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Publication Date
Wed Nov 09 2022
Journal Name
International Journal Of Special Education
Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Kinetic Study of Polymerization Isopropylacrylamide in Aqueous Solution

An experimental of kinetics investigation of the solution free radical polymerization of isopropylacrylamide (IPAM) initiated with potassium persulfate (PPS) was conducted. The reactions were carried out at constant temperature of 60 °C in distilled water under unstirred and inert conditions. Using the well-known conversion vs. time technique, the effects of initiator and monomer concentration on the rate of polymerization (Rp) were investigated over a wide range. Under the conditions of our work, the orders 0.38 and 1.68 were found with respect to initiator and monomer, respectively. However, the rate of polymerization (Rp) is not straight forwardly corresponding monomer concentration. The value 46.11 kJ mol1 was determined as the o

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Publication Date
Mon Jan 28 2019
Journal Name
Iraqi Journal Of Science
Studies 0n Ion Association of Some Α-Amino Acids with L-Ascorbic Acid In Aqueous Solution at Different Temperature

Molar conductivity of ascorbic acid (AA) with some α–amino acids (glycine (Gly), methionine (Met), cysteine (Cys) and tryptophan (Trp)) in aqueous solution was measured at range temperatures from 298 K to 313 K. Λo. The limiting molar conductivity, KA, the association constant was calculated using the Shedlovsky method, and R, the association distance calculated by Stokes–Einstein equation. The thermodynamic parameters (The heat of association ΔHo, the change in Gibbs free energy ΔGo, the change of entropy ΔSo), and (ΔES), the activation e

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Transference Number Measurement of Zinc Salts in Aqueous Solution

Transference numbers of the aqueous zinc chloride and zinc sulphate solutions have been measured for the concentrations 0.03, 0.05, 0.07, 0.09 and 0.1 mol.dm-3at 298.15K, by using the modified Hittorf method. The dependence of transference number on concentration of each electrolyte was also investigated in an attempt to explain the value of the limiting transference number. The Longsworth method has been used for the extrapolation of zinc transference number in aqueous solutions, using the values of the limiting transference numbers of the appropriate values of the limiting equivalent conductance, it was possible to determine the corresponding values of the limiting ion conductance for the cations and anions of the electrolytes. The

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Publication Date
Fri Dec 29 2023
Journal Name
Studia Chemia
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Publication Date
Sat Mar 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorption of Phenol from Aqueous Solution using Paper Waste

The exploitation of obsolete recyclable resources including paper waste has the advantages of saving resources and environment protection. This study has been conducted to study utilizing paper waste to adsorb phenol which is one of the harmful organic compound byproducts deposited in the environment. The influence of different agitation methods, pH of the solution (3-11), initial phenol concentration (30-120ppm), adsorbent dose (0.5-2.5 g) and contact time (30-150 min) were studied. The highest phenol removal efficiency obtained was 86% with an adsorption capacity of 5.1 mg /g at optimization conditions (pH of 9, initial phenol concentration of 30 mg/L, an adsorbent dose of 2 g and contact time of 120min and at room temperature).

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Publication Date
Sun Dec 30 2018
Journal Name
Baghdad Science Journal
Synthesis and study of biological activity of some new Imidazole derivatives

In this work ester derivatives were synthesized by the reaction of imidazole derivatives (C1) with ethylchloroacetate in ethanol and NaOH to give the corresponding (C2) .While compound (C3) acetohydrazide was synthesized by the reaction of ester derivatives (C2) with hydrazine hydrat in ethanol. Compound (C3) from the reaction with different aromatic aldehydes in absolute ethanol gave the Schiff′s bases (C4,C5). The product compounds were characterized by FT-IR, U.V and 1HNMR spectra and the biological activities were studied as antibacterial.

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