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Title: On the Behavior of Solutions of Xenon in Liquid n-Alkanes: Solubility of Xenon in n-Pentane and n-Hexane
Authors: Bonifácio, Rui P. M. F.
Martins, Luís F. G.
McCabe, Clare
Filipe, Eduardo J. M.
Keywords: solubility
enthalpy of solvation
Issue Date: 9-Dec-2010
Publisher: American Chemical Society
Citation: Rui P. M. F. Bonifácio, Luís F. G. Martins, Clare McCabe, Eduardo J. M. Filipe, J. Phys. Chem. B, 2010, 114 (48), 15897–15904
Abstract: The solubility of xenon in liquid n-pentane and n-hexane has been studied experimentally, theoretically, and by computer simulation. Measurements of the solubility are reported for xenon + n-pentane as a function of temperature from 254 to 305 K. The uncertainty in the experimental data is less than 0.15%. The thermodynamic functions of solvation such as the standard Gibbs energy, enthalpy, and entropy of solvation have been calculated from Henry’s law coefficients for xenon + n-pentane solutions and also for xenon + n-hexane, which were reported in previous work. The results provide a further example of the similarity between the xenon + n-alkane interaction and the n-alkane + n-alkane interactions. Using the SAFT-VR approach we were able to quantitatively predict the experimental solubility for xenon in n-pentane and semiquantitatively that of xenon in n-hexane using simple Lorentz−Berthelot combining rules to describe the unlikely interaction. Henry’s constants at infinite dilution for xenon + n-pentane and xenon + n-hexane were also calculated by Monte Carlo simulation using a united atom force field to describe the n-alkane and the Widom test particle insertion method.
Type: article
Appears in Collections:CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica

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