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
Refractive indices (nD), viscosities (η) and densities (ρ) were deliberated for the binary mixtures created by dipropyl amine with 1-octanol, 1-heptanol, 1-hexanol, 1-pentanol and tert-pentyl alcohol at temperature 298.15 K over the perfect installation extent. The function of Redlich-Kister were used to calculate and renovated of the refractive index deviations (∆nD), viscosity deviations (ηE), excess molar Gibbs free energy (∆G*E) and excess molar volumes (VmE) The standard errors and coefficients were respected by this function. The values of ∆nD, ηE, VmE and ∆G*E were plotted against mole fraction of dipropyl amine. In all cases the obtained ηE, ∆G*E, VmE and ∆nD values were negative at 298.15K. Effect of carbo
... Show MoreRefractive indices (nD), viscosities (η) and densities (r) were deliberated for the binary mixtures created by dipropyl amine with 1-octanol, 1-heptanol, 1-hexanol, 1-pentanol and tert-pentyl alcohol at temperature 298.15 K over the perfect installation extent. The function of Redlich-Kister were used to calculate and renovated of the refractive index deviations (∆nD), viscosity deviations (ηE), excess molar Gibbs free energy (∆G*E) and excess molar volumes(Vm E). The standard errors and coefficients were respected by this function. The values of ∆nD, ηE, Vm E and ∆G*E were plotted against mole fraction of dipropyl amine. In all cases the obtained ηE, ∆G*E, Vm E and ∆nD values were negative at 298.15K. Effect of carbon atoms
... Show MoreIn this work, excess properties (eg excess molar volume (VE), excess viscosity (ȠE), excess Gibbs free energy of activation of viscos flow (ΔG* E) and molar refraction changes (ΔnD) of binary solvent mixtures of tetrahydrofurfuryl alcohol (THFA) with aromatic hydrocarbons (benzene, toluene and p-xylene) have been calculated. This was achieved by determining the physical properties including density ρ, viscosity Ƞ and refraction index nD of liquid mixtures at 298.15 K. Results of the excess parameters and deviation functions for the binary solvent mixtures at 298.15 K have been discussed by molecular interactions that occur in these mixtures. Generally, parameters showed negative values and have been found to fit well to Redlich-Kister
... Show MoreAt the temperature 298.15 K, some physical properties such as: refractive indices (nD), viscosities (η) and densities (ρ) were studied in four liquid-liquid mixtures: carboxylic acids (HCOOH, CH3COOH, CH3CH2COOH and CH3CH2CH2COOH) with tetrahydrofurfuryl alcohol (THFA) with the identified configuration set. These empirical data were utilized to estimate the excess molar volumes (Vm E), refractive index perversions (ΔR), viscosity deviations (ηE) and excess molar Gibbs free energy (ΔG*E). Values of Vm E, ηE , ΔG*E and ΔR were plotted versus mole fraction of tetrahydrofurfuryl alcohol. In all cases, the values of Vm E, ηE , ΔG*E and ΔR that obtained in this study were found to be negative at 298.15 K. The excess parameters
... Show MoreMolecular interactions between 2-isopropenylnaphthalene-methacrylic acid (IPNMA) block copolymer( as a model for water- soluble polymer) and methanol at several temperatures were studied using fluorescence techniques , Fluorescence spectrum for (IPNMA) exhibits two emission bands at around 342 nm and 387 nm corresponding to the monomer and the excimer bands , respectively .The fluorescence spectra of dilute solution of (IPNMA) in methanol were recorded in temperature range of 8- 45?C . Plot of the excimer to monomer intensity ratio Ie/Im versus temperature was obtained, which shows double lines with positive slopes crossing at 25?C , the increasing of slope value above this temperature is s
... Show MoreMeasurements of excess molar volumes VE , viscosities η , excess viscosities Δ ln η and excess molar activation energies of viscous flow ΔGE , are reported for binary mixtures of dimethylformamide (DMF) with , benzene , o-xylene , 1,4- dioxane and tetrahydrofuran are reported from density and viscosity measurements at 298.15 k and at atmospheric pressure over the entire composition range . The excess values are positive for the mixture (DMF+ polar solvent) and negative deviation from ideality for the mixture (DMF + non-polar solvent) over the whole composition range and discussed in the light of molecular interaction in the mixture.
Molar conductivity of different concentrations of thymine and adenosine in water , sodium acetate and ammonium chloride solution at different temperatures , 283. 15-323.15 K has been determined from direct conductivity measurements , examination of aqueous mixture of thymine and adenosine with Onsager equation reveal deviation from linearity at high concentration .This deviation was explained in term of molecular interaction . Ostwald dilution law also examined with the above mixtures lead to calculation of limiting molar conductivities and dissociation constants of both nucleic acid in water , sodium acetate and ammonium chloride. The agreement between the values obtained for Onsager equa
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