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  • 1
    Electronic Resource
    Electronic Resource
    Computer simulation of fluid–fluid phase coexistence in mixtures of nonadditive soft disks (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 2238-2243 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fluid–fluid phase equilibrium in binary mixtures of positively nonadditive soft disks is studied using both molecular dynamics and Gibbs ensemble Monte Carlo simulations. The molecular dynamics simulations are unable to provide quantitative results for the phase transition, but they do indicate that some sort of ordering takes place as the temperature is lowered. In contrast, the Gibbs ensemble simulations demonstrate unambiguously the presence of a first-order transition and give quantitative results for the coexistence curve; however, convergence is very slow for mixtures that are not symmetric. Comparison with the Gibbs ensemble results indicates that a simple first-order perturbation theory provides good results far from the consolute point. Closer to the consolute point, the theory does not reproduce the flatness of the coexistence curve; this limitation is intrinsic in any mean-field theory. Comments are made regarding the relative merits of molecular dynamics and Gibbs ensemble simulations for studying fluid–fluid phase coexistence.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459894
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  • 2
    Electronic Resource
    Electronic Resource
    The effect of anisotropy on the second virial coefficient of H2 (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 3474-3476 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have calculated the second virial coefficient B(T), including quantum corrections, from a pair potential for hydrogen recently developed from ab initio calculations. Previous comparisons with experimental second virial coefficients used an isotropic simplification of the potential. We compute B(T) for the full anisotropic potential in a semiclassical expansion for temperatures above 100 K and compare the results with experiment. We find that the effect of the anisotropy at the temperatures considered is of similar magnitude to the uncertainty in the best data. Even with this more rigorous calculation, the second virial coefficient predicted by the potential is consistently too positive by an amount somewhat greater than the experimental uncertainty. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1287176
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  • 3
    Electronic Resource
    Electronic Resource
    Comment on "Mixture model description of the T-, P dependence of the refractive index of water" [J. Chem. Phys. 114, 3157 (2001)] (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 7795-7795 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In a recent paper modeling the refractive index of water, some data taken at the National Bureau of Standards in the 1930s were not handled correctly. The problems, which do not invalidate the model, concern the range of the data, their uncertainty, and the temperature scale used. These problems also distort the comparison in the paper to the standard for water's refractive index adopted by the International Association for the Properties of Water and Steam. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1406529
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  • 4
    Electronic Resource
    Electronic Resource
    Phase equilibria and critical lines in model water/salt mixtures (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 479-484 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The mean spherical approximation solution for the thermodynamics of a mixture of equal-sized dipolar hard spheres and charged hard spheres is used to calculate phase equilibria and critical lines. The binary system is characterized by the dimensionless ratio of the dipolar strength to the strength of the charges. At high values of this ratio, the critical curve is interrupted by a liquid–liquid equilibrium and the phase diagram (under the usual classification scheme) is type III. As the ratio is lowered, the critical curve becomes continuous; this is type I or II behavior. The continuous critical line is maintained until the critical temperature of the ionic component exceeds that of the dipolar component by a factor of approximately 3.56; such a lengthy unbroken critical line is unusual in real fluid systems but is observed in many mixtures of water with strong electrolytes. At sufficiently low values of the dimensionless ratio, the critical line is interrupted very near the critical point of the dipolar component; these systems exhibit type IV or V behavior. The simple model used here reproduces the qualitative features of the phase diagrams of real water/salt systems. Insights from the model suggest at least partial explanations for the unusually long unbroken critical lines observed in many of these systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461448
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  • 5
    Electronic Resource
    Electronic Resource
    Supercritical solubility of solids from near-critical dilute-mixture theory (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 8403-8406 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100385a009
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  • 6
    Electronic Resource
    Electronic Resource
    Unified description of infinite-dilution thermodynamic properties for aqueous solutes (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 932-937 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100155a079
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  • 7
    Electronic Resource
    Electronic Resource
    Explicit approximations to the mean spherical approximation for electrolyte systems with unequal ion sizes (1988)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 92 (1988), S. 6432-6436 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100333a047
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  • 8
    Electronic Resource
    Electronic Resource
    On the irrelevance of phase size in purification (1988)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 92 (1988), S. 6477-6478 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100333a058
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  • 9
    Electronic Resource
    Electronic Resource
    Dielectric constants of fluid mixtures over a wide range of temperature and density (1987)
    Springer
    Journal of solution chemistry 16 (1987), S. 857-869 
    Details
    ISSN: 1572-8927
    Keywords: Dielectric constant ; multicomponent mixtures ; corresponding states ; equation-of-state calculations ; electrolyte solutions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A new expression is presented for estimating the dielectric constant of a fluid mixture as a function of temperature, density and composition. The estimated dielectric constants (and their derivatives) are required for phase-equilibrium calculations, based on an equation of state, for systems containing electrolytes and nonelectrolytes. The new expression holds for the entire range of fluid densities, from zero to liquid-like densities. Mixing of components is performed on a volume-fraction basis at constant temperature and constant reduced density. For polar components where data are not available at the temperature and/or reduced density of interest, the well-characterized behavior of water is used to extrapolate the available pure-component data. The importance of using the correct density of the mixture is shown. Using one adjustable parameter for each nonideal binary subsystem, predicted results can be significantly improved.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00650755
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  • 10
    Electronic Resource
    Electronic Resource
    Limiting vs. apparent critical behavior of Henry's constants and K factors (1990)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 36 (1990), S. 1901-1904 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690361214
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