Solubility of oxygen, carbon dioxide and water in semifluorinated alkanes and in perfluorooctylbromide by molecular simulation

Highly fluorinated amphiphilic molecules and self-assemblies with biomedical potential

“…Molecular simulation of the solubility of O 2 , CO 2 and H 2 O in diblocks F6H2, F8H2, F6H6 and, for comparison, C 8 F 17 Br, has been achieved using full atomistic force fields [98]. The calculated solubilities were similar for all F-compounds, namely, in mole fractions, 4.10 − 3 for O 2 , 2.10 − 2 for CO 2 and 3.10 − 6 for water.…”

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.…”

Solubility of dioxygen in seven fluorinated liquids

“…A promising route to achieve this goal is the use of molecular simulation [11,12]. Estimations have been considerably improved by the recent development of reliable molecular force-fields [13,14], providing results as good as those of empirical methods but being predictive and rendering, in addition, microscopic structural details of the solutions [15]. Table 1 shows the experimental solubility of oxygen in perfluorinated liquids, between 288 and 318 K, expressed as Ostwald coefficients.…”