Sharif Digital Repository

The doping reaction of boron nitride and carbon nanotubes with aluminium atom was theoretically investigated. ONIOM method and PM6 method have been used to evaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes and carbon nanotubes. The enthalpy changes, Gibbs free energy changes, of studied doping reactions were evaluated at different temperatures. All nanotubes were single-walled and finite length with hydrogen saturation in the terminal atoms. The thermodynamic calculations based on the ONIOM and PM6 levels results showed (8,0)CNT is the best candidate for Al-doping reaction.result suggest the aluminum doped boron nitride nanotubes and carbon nanotubes... 

The solubility of hydrogen sulfide gas in ionic liquids (ILs) 1-ethyl-3-methylimidazolium hexafluorophosphate ([emim][PF6]) at temperatures from (333.15 to 363.15) K and 1-ethyl-3-methylimidazolium bis(trifluoromethyl)sulfonylimide ([emim][Tf2N]) at temperatures ranging from (303.15 to 353.15) K and pressures up to about 2.0 MPa was measured using a volumetric based static apparatus. The solubility data were correlated using two models: the Krichevsky - Kasarnovsky (KK) equation, and the extended Henry's law combined with the Pitzer's virial expansion for the excess Gibbs energy. Henry's law constants (at zero pressure) were obtained at different temperatures from the obtained experimental... 

The solubility of hydrogen sulfide in a series of 1-(2-hydroxyethyl)-3-methylimidazolium ([HOemim]+)-based ionic liquids (ILs) containing different anions, viz. hexafluorophosphate ([PF6]-), trifluoromethanesulfonate ([OTf]-), and bis-(trifluoromethyl)sulfonylimide ([Tf2N]-) at temperatures ranging from 303.15 to 353.15K and pressures of up to about 1.8MPa was measured by a volumetric based static apparatus. The solubility data were correlated using two models: (1) the Krichevsky-Kasarnovsky equation and (2) the extended Henry's law combined with the Pitzer's virial expansion for the excess Gibbs energy. Henry's law constants (at zero pressure) in mole-fraction and molality scales were... 

The solubility of carbon dioxide in a series of 1-(2-hydroxyethyl)-3-methylimidazolium ([hemim]+) based ionic liquids (ILs) with different anions, viz. hexafluorophosphate ([PF6]-), trifluoromethanesulfonate ([OTf]-), and bis-(trifluoromethyl)sulfonylimide ([Tf2N]-) at temperatures ranging from 303.15 K to 353.15 K and pressures up to 1.3 MPa were determined. The solubility data were correlated using the Krichevsky-Kasarnovsky equation and Henry's law constants were obtained at different temperatures. Using the solubility data, the partial molar thermodynamic functions of solution such as Gibbs free energy, enthalpy, and entropy were calculated. Comparison showed that the solubility of CO2... 

The solubility of carbon dioxide and hydrogen sulfide gases in the ionic liquid 1-ethyl-3-methylimidazolium trifluoromethanesulfonate ([C2mim][OTf]) was measured at temperatures from (303.15-353.15) K and pressures up to about 3.0 MPa. The Henry's law constants were determined from the new experimental data, which in turn were used to derive the change of some thermodynamic functions of dissolution of the gases in that particular ionic liquid. The new experimental data were correlated by a combination of the extended Henry's law and Pitzer's model for the excess Gibbs energy. The average relative percent deviation (ARD%) of correlated molality values from experimental data are within... 

The solubility of hydrogen sulfide in three ionic liquids, 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]), 1-butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF4]), and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf 2N]), at temperatures ranging from (303.15 to 343.15) K and pressures up to 1 MPa was determined. The solubility data were correlated using the Krichevsky-Kasarnovsky equation, and Henry's law constants at different temperatures were obtained. From the solubility data, the partial molar thermodynamic functions of solution such as Gibbs energy, enthalpy, and entropy were calculated. Comparison showed that the solubility of H2S in these... 

Stress analysis of thick walled functionally graded (FG) cylindrical pressure vessels subjected to uniform axisymmetric thermo-mechanical loads is presented using Bernstein polynomials. All thermal and mechanical properties except Poisson's ratio of the FG vessels vary through the thickness with arbitrary functions of the radial coordinate. Based on the thermo-elasticity theory, the first law of thermodynamics and axisymmetric assumption, the governing equations of the semi-coupled thermo-elasticity problem reduce to a set of second order boundary value problem. Galerkin method together with Bernstein polynomials is used to obtain solution for the governing equations. The presented method is... 

The solubility of hydrogen sulphide in three ionic liquids, viz. 1-hexyl-3-methylilmidazolium hexafluorophosphate ([hmim][PF6]), 1-hexyl-3-methylimidazolium tetrafluoroborate ([hmim][BF4]), and 1-hexyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([hmim][Tf2N]), at temperatures ranging from 303.15 K to 343.15 K and pressures up to 1.1 MPa were determined. The solubility values were correlated using the Krichevsky-Kasarnovsky equation and Henry's constants were obtained at different temperatures. Partial molar thermodynamic functions of solvation such as standard Gibbs free energy, enthalpy, and entropy were calculated from the solubility results. Comparison of the values obtained...