On the behavior of solutions of xenon in liquid n-alkanes: solubility of xenon in n-pentane and n-hexane

J Phys Chem B. 2010 Dec 9;114(48):15897-904. doi: 10.1021/jp105713m. Epub 2010 Nov 10.

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.

MeSH terms

  • Algorithms
  • Computer Simulation
  • Hexanes / chemistry*
  • Monte Carlo Method
  • Pentanes / chemistry*
  • Solubility
  • Solutions
  • Thermodynamics
  • Xenon / chemistry*

Substances

  • Hexanes
  • Pentanes
  • Solutions
  • n-hexane
  • Xenon
  • pentane