Solubility of oxygen in n-hexane and in n-perfluorohexane. Experimental determination and prediction by molecular simulation

Abstract

The solubility of oxygen in n-hexane and in n-perfluorohexane was determined experimentally and calculated by computer simulation. A precision apparatus based on a saturation method at constant pressure was used to measure the solubility at temperatures from 288 to 313 K and close to atmospheric pressure. Henry's law coefficients, H 2,1 (T,p sat 1 ), were obtained from the experimental data and their temperature dependence was represented by appropriate correlations. The precision of the results was characterised by average deviations of H 2,1 from these smoothing equations and is of AE0.5% and AE0.8% for oxygen in n-hexane and in n-perfluorohexane, respectively. From the temperature variation of the Henry's law coefficients, partial molar solvation quantities such as the variation of the Gibbs energy, enthalpy and entropy were derived. Molecular dynamics simulations with all-atom force fields, associated with Widom's test particle insertion method, were used to calculate the residual chemical potential of oxygen in the two solvents studied leading to Henry's law coefficients which were then compared to the experimental values. The difference between oxygen solubility in the two solvents was interpreted on the basis of solute-solvent interactions and structural properties such as solute-solvent radial distribution functions.

Light activated disinfection: an alternative endodontic disinfection strategy

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Water Solubility in Linear Fluoroalkanes Used in Blood Substitute Formulations

“…[10][11][12][13][14] There are minimal data covering solubility and phase equilibrium of fluorinated compounds. 8,[10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] The study of water solubility is of particular interest, since the solvation properties and the molecular interactions of fluorocompounds with water are important to understand the FC-in-water or reversed emulsions formation and aging. 9,[25][26][27][28] The objective of the present work is to provide experimental and theoretical information about the unlike water-FC compound molecular interactions and to evaluate the effect of R-(ω-)fluorine substitution by H, Cl, Br, and I on this interaction.…”

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