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Juan I. Pardo - One of the best experts on this subject based on the ideXlab platform.
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solubility of gases in fluoroorganic alcohols part iii solubilities of several non polar gases in water 1 1 1 3 3 3 hexafluoropropan 2 ol at 298 15 k and 101 33 kpa
The Journal of Chemical Thermodynamics, 2012Co-Authors: Ana M. Mainar, Elisa Langa, Eduardo Pérez, Jose F Martinezlopez, Juan I. PardoAbstract:Abstract Solubilities of the non-polar gases H2, N2, O2, CH4, C2H6, C2H4, CF4, SF6, and CO2 in the mixture (water + 1,1,1,3,3,3-hexafluoropropan-2-ol) at the temperature of 298.15 K and 101.33 kPa partial pressure of gas are reported. A polynomial dependence of the solubilities on the molar fraction of the binary liquid mixture is found. The Henry’s constants at the vapor pressure of water, the standard changes in the Gibbs energy for the solution process and for the solvation process, and the so-called excess Henry’s constant are calculated. The results have been compared with those obtained by Scaled Particle Theory (SPT). A method to compare the solubility of a gas in different liquids is proposed and applied to 2,2,2-trifluoroethanol and 1,1,1,3,3,3-hexafluoropropan-2-ol.
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solubilities of several non polar gases in mixtures water 2 2 2 trifluoroethanol at 298 15 k and 101 33 kpa
Fluid Phase Equilibria, 2012Co-Authors: Ana M. Mainar, Juan I. Pardo, Elisa Langa, Jose F Martinezlopez, José S. UrietaAbstract:Abstract Solubilities of nine nonpolar gases (H2, N2, O2, CH4, C2H6, C2H4, CF4, SF6, and CO2) in mixtures of water + 2,2,2-trifluoroethanol (TFE) at 298.15 K and 101.33 kPa partial pressure of gas are reported. A polynomial dependence of the solubilities on the mole fraction of the binary liquid mixture is found. The Henry's constants at the vapour pressure of water, the standard changes in the Gibbs energy for the solution process and for the solvation process, and the so-called excess Henry's constant are calculated. Gibbs energies for the solution process and excess Henry's constants have been calculated using the Scaled Particle Theory (SPT).
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solubility of nonpolar gases in 2 2 2 trifluoroethanol at 25 c and 101 33 kpa partial pressure of gas
Journal of Solution Chemistry, 1996Co-Authors: Ana M. Mainar, Juan I. Pardo, María C. López, Félix M. Royo, José S. UrietaAbstract:Solubility measurements of several nonpolar gases (He, Ne, Ar, Kr, Xe, H2, N2, CH4, C2H4, C2H6, CF4, SF6, and CO2) in 2,2,2-trifluoroethanol at 25°C and 101.33 kPa partial pressure of gas are reported. Gibbs energy for the solution process at 25°C is evaluated from the experimental values of the solubility of gases expressed as mole fraction. Lennard-Jones 6–12 pair potential parameters for 2,2,2-trifluoroethanol are estimated by using the scaled Particle Theory (SPT); and experimental solubilities are compared with those calculated from the values of these parameters through the SPT model.
Giuseppe Graziano - One of the best experts on this subject based on the ideXlab platform.
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dimerization thermodynamics of large hydrophobic plates a scaled Particle Theory study
Journal of Physical Chemistry B, 2009Co-Authors: Giuseppe GrazianoAbstract:The temperature dependence of the association thermodynamics of two large hydrophobic plates has been determined by means of molecular dynamics simulations ( Zangi , R. ; Berne , B. J. J. Phys. Chem. B 2008 , 112 , 8634 - 8644 ). This offers the opportunity to test the ability of an approach grounded on the basic concept that the reduction in the solvent-excluded volume plays a fundamental role and on a suitable application of scaled Particle Theory to reproduce such association thermodynamic functions over an extended temperature range. The results indicate that the Gibbs energy change is always largely negative and little dependent on temperature. The enthalpy change is positive at 0 degrees C, small negative at 25 degrees C, and largely negative at 100 degrees C. The entropy change is largely positive at 0 degrees C, passes through zero at about 85 degrees C, and is negative at 100 degrees C. The strong temperature dependence of the enthalpy and entropy changes, due to a large negative heat capacity change, is almost exactly compensating, so that the Gibbs energy change is little affected. The most part of the present results proves to be in more than qualitative agreement with those obtained by means of molecular dynamics simulations.
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salting out of methane by sodium chloride a scaled Particle Theory study
Journal of Chemical Physics, 2008Co-Authors: Giuseppe GrazianoAbstract:The salting out of methane by adding NaCl to water at 25°C and 1atm is investigated by calculating the work of cavity creation by means of scaled Particle Theory and the methane-solvent energy of attraction. The latter quantity changes to little extent on passing from pure water to an aqueous 4M NaCl solution, whereas the magnitude of the work of cavity creation increases significantly, accounting for the salting out effect. There is quantitative agreement between the experimental values of the hydration Gibbs energy and the calculated ones. The behavior of the work of cavity creation is due to the increase in the volume packing density of NaCl solutions, since the average effective molecular diameter does not change, being always 2.80A. The same approach allows the rationalization of the difference in methane salting out along the alkali chloride series. These results indicate that, fixed the aqueous solution density, the solubility of nonpolar species is mainly determined by the effective diameter of so...
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scaled Particle Theory study of the length scale dependence of cavity thermodynamics in different liquids
Journal of Physical Chemistry B, 2006Co-Authors: Giuseppe GrazianoAbstract:It has been noted that the work of cavity creation in water exhibits a crossover behavior, in that its cavity size dependence changes from volume dependence for small cavities to area dependence for larger cavities [Lum, K.; Chandler, D.; Weeks, J. D. J. Phys. Chem. B 1999, 103, 4570]. It is shown here that this behavior can be reproduced using the scaled Particle Theory in a straightforward manner for six different liquids (water, methanol, ethanol, benzene, cyclohexane, and carbon tetrachloride). It has also been suggested that the crossover is due to a change in the physical mechanism of the process, from one entropy-dominated to another enthalpy-dominated. However, the crossover behavior can be produced using the scaled Particle Theory without invoking any change in any physical mechanism. Also, the crossover occurs at a length scale of the size of the liquid molecules, as has been pointed out by others. This is the length regime where the work of cavity creation bears little relation to the bulk liqu...
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partial molar volume of n alcohols at infinite dilution in water calculated by means of scaled Particle Theory
Journal of Chemical Physics, 2006Co-Authors: Giuseppe GrazianoAbstract:The partial molar volume of n-alcohols at infinite dilution in water is smaller than the molar voulme in the neat liquid phase. It is shown that the formula for the partial molar volume at infinite dilution obtained from the scaled Particle Theory equation of state for binary hard sphere mixtures is able to reproduce in a satisfactory manner the experimental data over a large temperature range. This finding implies that the packing effects play the fundamental role in determining the partial molar volume at infinite dilution in water also for solutes, such as n-alcohols, forming H bonds with water molecules. Since the packing effects in water are largely related to the small size of its molecules, the latter feature is the ultimate cause of the decrease in partial molar volume associated with the hydrophobic effect.
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comment on hydrophobic effects on partial molar volume j chem phys 122 094509 2005
Journal of Chemical Physics, 2005Co-Authors: Giuseppe GrazianoAbstract:It is pointed out that the results obtained by Imai and Hirata [ J. Chem. Phys.122, 094509 (2005)] for the partial molar volume of benzene in a detailed model of water and in a hypothetical nonpolar water model should be interpreted with care. By turning off the electrostatic interactions among water molecules, keeping fixed the molar volume and so the liquid number density, in order to produce the hypothetical nonpolar water without H bonds, the size of water molecules increases from about 2.8 to about 3.2A. This fact is due to the bunching-up effect of H bonds. The consequences of this fact are clarified by means of calculations performed using the analytical expression of the partial molar volume derived by Lee [J. Phys. Chem.87, 112 (1983)] from the scaled Particle Theory equation of state for hard-sphere mixtures.
Ana M. Mainar - One of the best experts on this subject based on the ideXlab platform.
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solubility of gases in fluoroorganic alcohols part iii solubilities of several non polar gases in water 1 1 1 3 3 3 hexafluoropropan 2 ol at 298 15 k and 101 33 kpa
The Journal of Chemical Thermodynamics, 2012Co-Authors: Ana M. Mainar, Elisa Langa, Eduardo Pérez, Jose F Martinezlopez, Juan I. PardoAbstract:Abstract Solubilities of the non-polar gases H2, N2, O2, CH4, C2H6, C2H4, CF4, SF6, and CO2 in the mixture (water + 1,1,1,3,3,3-hexafluoropropan-2-ol) at the temperature of 298.15 K and 101.33 kPa partial pressure of gas are reported. A polynomial dependence of the solubilities on the molar fraction of the binary liquid mixture is found. The Henry’s constants at the vapor pressure of water, the standard changes in the Gibbs energy for the solution process and for the solvation process, and the so-called excess Henry’s constant are calculated. The results have been compared with those obtained by Scaled Particle Theory (SPT). A method to compare the solubility of a gas in different liquids is proposed and applied to 2,2,2-trifluoroethanol and 1,1,1,3,3,3-hexafluoropropan-2-ol.
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solubilities of several non polar gases in mixtures water 2 2 2 trifluoroethanol at 298 15 k and 101 33 kpa
Fluid Phase Equilibria, 2012Co-Authors: Ana M. Mainar, Juan I. Pardo, Elisa Langa, Jose F Martinezlopez, José S. UrietaAbstract:Abstract Solubilities of nine nonpolar gases (H2, N2, O2, CH4, C2H6, C2H4, CF4, SF6, and CO2) in mixtures of water + 2,2,2-trifluoroethanol (TFE) at 298.15 K and 101.33 kPa partial pressure of gas are reported. A polynomial dependence of the solubilities on the mole fraction of the binary liquid mixture is found. The Henry's constants at the vapour pressure of water, the standard changes in the Gibbs energy for the solution process and for the solvation process, and the so-called excess Henry's constant are calculated. Gibbs energies for the solution process and excess Henry's constants have been calculated using the Scaled Particle Theory (SPT).
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solubility of nonpolar gases in 2 2 2 trifluoroethanol at 25 c and 101 33 kpa partial pressure of gas
Journal of Solution Chemistry, 1996Co-Authors: Ana M. Mainar, Juan I. Pardo, María C. López, Félix M. Royo, José S. UrietaAbstract:Solubility measurements of several nonpolar gases (He, Ne, Ar, Kr, Xe, H2, N2, CH4, C2H4, C2H6, CF4, SF6, and CO2) in 2,2,2-trifluoroethanol at 25°C and 101.33 kPa partial pressure of gas are reported. Gibbs energy for the solution process at 25°C is evaluated from the experimental values of the solubility of gases expressed as mole fraction. Lennard-Jones 6–12 pair potential parameters for 2,2,2-trifluoroethanol are estimated by using the scaled Particle Theory (SPT); and experimental solubilities are compared with those calculated from the values of these parameters through the SPT model.
Elisa Langa - One of the best experts on this subject based on the ideXlab platform.
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solubility of gases in fluoroorganic alcohols part iii solubilities of several non polar gases in water 1 1 1 3 3 3 hexafluoropropan 2 ol at 298 15 k and 101 33 kpa
The Journal of Chemical Thermodynamics, 2012Co-Authors: Ana M. Mainar, Elisa Langa, Eduardo Pérez, Jose F Martinezlopez, Juan I. PardoAbstract:Abstract Solubilities of the non-polar gases H2, N2, O2, CH4, C2H6, C2H4, CF4, SF6, and CO2 in the mixture (water + 1,1,1,3,3,3-hexafluoropropan-2-ol) at the temperature of 298.15 K and 101.33 kPa partial pressure of gas are reported. A polynomial dependence of the solubilities on the molar fraction of the binary liquid mixture is found. The Henry’s constants at the vapor pressure of water, the standard changes in the Gibbs energy for the solution process and for the solvation process, and the so-called excess Henry’s constant are calculated. The results have been compared with those obtained by Scaled Particle Theory (SPT). A method to compare the solubility of a gas in different liquids is proposed and applied to 2,2,2-trifluoroethanol and 1,1,1,3,3,3-hexafluoropropan-2-ol.
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solubilities of several non polar gases in mixtures water 2 2 2 trifluoroethanol at 298 15 k and 101 33 kpa
Fluid Phase Equilibria, 2012Co-Authors: Ana M. Mainar, Juan I. Pardo, Elisa Langa, Jose F Martinezlopez, José S. UrietaAbstract:Abstract Solubilities of nine nonpolar gases (H2, N2, O2, CH4, C2H6, C2H4, CF4, SF6, and CO2) in mixtures of water + 2,2,2-trifluoroethanol (TFE) at 298.15 K and 101.33 kPa partial pressure of gas are reported. A polynomial dependence of the solubilities on the mole fraction of the binary liquid mixture is found. The Henry's constants at the vapour pressure of water, the standard changes in the Gibbs energy for the solution process and for the solvation process, and the so-called excess Henry's constant are calculated. Gibbs energies for the solution process and excess Henry's constants have been calculated using the Scaled Particle Theory (SPT).
Jose F Martinezlopez - One of the best experts on this subject based on the ideXlab platform.
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solubility of gases in fluoroorganic alcohols part iii solubilities of several non polar gases in water 1 1 1 3 3 3 hexafluoropropan 2 ol at 298 15 k and 101 33 kpa
The Journal of Chemical Thermodynamics, 2012Co-Authors: Ana M. Mainar, Elisa Langa, Eduardo Pérez, Jose F Martinezlopez, Juan I. PardoAbstract:Abstract Solubilities of the non-polar gases H2, N2, O2, CH4, C2H6, C2H4, CF4, SF6, and CO2 in the mixture (water + 1,1,1,3,3,3-hexafluoropropan-2-ol) at the temperature of 298.15 K and 101.33 kPa partial pressure of gas are reported. A polynomial dependence of the solubilities on the molar fraction of the binary liquid mixture is found. The Henry’s constants at the vapor pressure of water, the standard changes in the Gibbs energy for the solution process and for the solvation process, and the so-called excess Henry’s constant are calculated. The results have been compared with those obtained by Scaled Particle Theory (SPT). A method to compare the solubility of a gas in different liquids is proposed and applied to 2,2,2-trifluoroethanol and 1,1,1,3,3,3-hexafluoropropan-2-ol.
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solubilities of several non polar gases in mixtures water 2 2 2 trifluoroethanol at 298 15 k and 101 33 kpa
Fluid Phase Equilibria, 2012Co-Authors: Ana M. Mainar, Juan I. Pardo, Elisa Langa, Jose F Martinezlopez, José S. UrietaAbstract:Abstract Solubilities of nine nonpolar gases (H2, N2, O2, CH4, C2H6, C2H4, CF4, SF6, and CO2) in mixtures of water + 2,2,2-trifluoroethanol (TFE) at 298.15 K and 101.33 kPa partial pressure of gas are reported. A polynomial dependence of the solubilities on the mole fraction of the binary liquid mixture is found. The Henry's constants at the vapour pressure of water, the standard changes in the Gibbs energy for the solution process and for the solvation process, and the so-called excess Henry's constant are calculated. Gibbs energies for the solution process and excess Henry's constants have been calculated using the Scaled Particle Theory (SPT).