Sharif Digital Repository

In this paper, a new Gibbs energy model is proposed to study the thermophysical properties of aqueous electrolyte solutions at various temperatures. The proposed model assumes that the electrolytes completely dissociate in solution. The model also has two temperature-independent adjustable parameters that were regressed using experimental values of the mean ionic activity coefficients (MIAC) for 87 electrolyte solutions at 298.15 K. Results from the proposed model for the MIAC were compared with those obtained from the E-Wilson, E-NRTL, Pitzer and the E-UNIQUAC models, and the adjustable model parameters were used directly to predict the osmotic coefficients at this temperature. The results... 

A new local composition model was used to study the phase behavior of polymer-polymer and polymer-salt aqueous two-phase systems. The proposed model has three terms which account for the combinatorial, the long-range and the short-range effects in solution. The Flory-Huggins and the Debye-Hückel models were used for the combinatorial and long-range contributions. The interaction parameters of the model studied in this work can be regressed using a non-liner regression between the experimental data and those obtained from the proposed model. Also, this model was applied for modeling the partitioning of biomolecules in polymer-polymer and polymer-salt aqueous two-phase systems. The results... 

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... 

In this paper, the polymer chain of rotator (PCOR) equation of state (EOS) was used together with an EOS/GE mixing rule (MHV1) and the Wilson's equation as an excess-Gibbs-energy model in the proposed approach to extend the capability and improve the accuracy of the PCOR EOS for predicting the Henry's constant of solutions containing polymers. The results of the proposed method compared with two equation of state (van der Waals and GC-Flory) and three activity coefficient models (UNIFAC, UNIFAC-FV and Entropic-FV) indicated that the PCOR EOS/Wilson's equation provided more accurate results. The interaction parameters of Wilson's equation were fitted with Henry's constant experimental data... 

SnO2-CuO is one the most promising systems for detection of detrimental H2S gas. Although previous experimental research has suggested a sulfidation reaction to explain selectivity toward H2S, little is known about the origin of change of electrical response of this system by changing the H2S gas concentration. In this study the relation between sensing response of continuous SnO2-CuO bilayer thin film and H2S gas concentration is computed based on changeability of chemical composition of covellite CuxS. For this purpose, chemical activity of sulfur as a function of atomic fraction in covellite copper sulfide is estimated using Gibbs energies of formation and chemical thermodynamics. By... 

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... 

In this work, the partition coefficients of Cephalexin in aqueous two-phase systems containing PEG [poly(ethylene glycol)] 4000, 10000 and K 2HPO4, Na3Citrate (C6H 5Na3O7 5, 5H2O) have been measured. The experimental data were obtained in a wide range of temperatures, (28.2 to 37.2) °C. The effects of temperature, pH, polymer concentration, polymer molecular weight, and salt concentration on the partitioning of Cephalexin were also studied. The results showed that salt concentration has a large effect on the partition coefficient, and temperature has an almost negligible effect. The Chen-NRTL Gibbs energy model was used to correlate the experimental results. © 2009 American Chemical Society  

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... 

This article reports the experimental and theoretical results for a spark ignition engine working with compressed natural gas as a fuel. The theoretical part of this work uses a zero-dimensional, multi-zone combustion model in order to predict nitric oxide (NO) emission in a spark ignition (SI) engine. The basic concept of the model is the division of the burned gas into several distinct zones for taking into account the temperature stratification of the burned mixture during combustion. This is especially important for accurate NO emissions predictions, since NO formation is strongly temperature dependent. During combustion, 12 products are obtained by chemical equilibrium via Gibbs energy... 

In this work, the proposed model by Pazuki et al. based on the Local Composition Concept (LCC), has been used in correlating the vapor-liquid phase behavior of polymer solutions and the liquid-liquid phase behavior of aqueous two-phase systems. The Flory-Huggins model has been used as the combinatorial part of the proposed model, as well as the model proposed by Pazuki et al. was considered as the residual term. The proposed model has been used in correlating the vapor-liquid phase behavior for a number of PEG-Water systems at constant temperature. The results obtained from the proposed model have been compared with those obtained from the Poly-NRTL and the Poly-Wilson models. The results... 

Compared with fossil fuel, biomass is a clean energy with zero CO 2 emission, because CO 2 is fixed by photosynthesis during biomass growth and released again during utilization. Due to its low energy density, direct use of biomass is not convenient. Thus, it is necessary to convert biomass to fuel gas, such as hydrogen, which can be used cleanly and highly efficiently in fuel cell. Thermo-chemical gasification is likely to be the most cost-effective conversion process and it is promising technology for renewable hydrogen production by utilizing biomass. Biomass gasification produces a mixture of gases (mainly consisting of H 2, CO, CO 2, CH 4 and higher hydrocarbons), solids (char) and...