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

J. Deschamps; M. F. Costa Gomes; Agilio A.H. Pádua

doi:10.1016/j.jfluchem.2003.11.003

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

J. Deschamps, M. F. Costa Gomes, Agilio A.H. Pádua

Clermont-Auvergne University

Research output: Contribution to journal › Article › peer-review

Abstract

Solubilities of oxygen, carbon dioxide and water in substituted fluorocarbons perfluoroctylethane (PFOE), perfluorohexylethane (PFHE), perfluorohexylhexane (PFHH) and perfluoroalkylbromide (PFOB) were studied by computer simulation, between 293 and 313 K at 1 bar. The solubilities do not show a marked temperature dependence, are similar in all solvents and have values of the order of 4×10^-3 for oxygen, 2×10^-2 for carbon dioxide and 3×10^-6 for water, in mole fraction. The gases are slightly less soluble in PFHE when compared with the other solvents, whereas water is slightly more soluble in this liquid. The solubilities were obtained from Henry's law coefficients, in turn derived from residual chemical potentials of the solutes at infinite dilution obtained by molecular simulation techniques using full atomistic force fields.

Original language	English
Pages (from-to)	409-413
Number of pages	5
Journal	Journal of Fluorine Chemistry
Volume	125
Issue number	3
DOIs	https://doi.org/10.1016/j.jfluchem.2003.11.003
Publication status	Published - 1 Mar 2004
Externally published	Yes

Keywords

Carbon dioxide
Molecular simulation
Oxygen
Perfluorohexylethane
Perfluorohexylhexane
Perfluorooctylbromide
Perfluorooctylethane
Semifluorinated alkanes
Solubility
Water

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10.1016/j.jfluchem.2003.11.003

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@article{4286fb33c01d4950bbd6bb86d9c7e1ef,

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

abstract = "Solubilities of oxygen, carbon dioxide and water in substituted fluorocarbons perfluoroctylethane (PFOE), perfluorohexylethane (PFHE), perfluorohexylhexane (PFHH) and perfluoroalkylbromide (PFOB) were studied by computer simulation, between 293 and 313 K at 1 bar. The solubilities do not show a marked temperature dependence, are similar in all solvents and have values of the order of 4×10-3 for oxygen, 2×10-2 for carbon dioxide and 3×10-6 for water, in mole fraction. The gases are slightly less soluble in PFHE when compared with the other solvents, whereas water is slightly more soluble in this liquid. The solubilities were obtained from Henry's law coefficients, in turn derived from residual chemical potentials of the solutes at infinite dilution obtained by molecular simulation techniques using full atomistic force fields.",

keywords = "Carbon dioxide, Molecular simulation, Oxygen, Perfluorohexylethane, Perfluorohexylhexane, Perfluorooctylbromide, Perfluorooctylethane, Semifluorinated alkanes, Solubility, Water",

author = "J. Deschamps and \{Costa Gomes\}, \{M. F.\} and P{\'a}dua, \{Agilio A.H.\}",

year = "2004",

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doi = "10.1016/j.jfluchem.2003.11.003",

language = "English",

volume = "125",

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journal = "Journal of Fluorine Chemistry",

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TY - JOUR

T1 - Solubility of oxygen, carbon dioxide and water in semifluorinated alkanes and in perfluorooctylbromide by molecular simulation

AU - Deschamps, J.

AU - Costa Gomes, M. F.

AU - Pádua, Agilio A.H.

PY - 2004/3/1

Y1 - 2004/3/1

N2 - Solubilities of oxygen, carbon dioxide and water in substituted fluorocarbons perfluoroctylethane (PFOE), perfluorohexylethane (PFHE), perfluorohexylhexane (PFHH) and perfluoroalkylbromide (PFOB) were studied by computer simulation, between 293 and 313 K at 1 bar. The solubilities do not show a marked temperature dependence, are similar in all solvents and have values of the order of 4×10-3 for oxygen, 2×10-2 for carbon dioxide and 3×10-6 for water, in mole fraction. The gases are slightly less soluble in PFHE when compared with the other solvents, whereas water is slightly more soluble in this liquid. The solubilities were obtained from Henry's law coefficients, in turn derived from residual chemical potentials of the solutes at infinite dilution obtained by molecular simulation techniques using full atomistic force fields.

AB - Solubilities of oxygen, carbon dioxide and water in substituted fluorocarbons perfluoroctylethane (PFOE), perfluorohexylethane (PFHE), perfluorohexylhexane (PFHH) and perfluoroalkylbromide (PFOB) were studied by computer simulation, between 293 and 313 K at 1 bar. The solubilities do not show a marked temperature dependence, are similar in all solvents and have values of the order of 4×10-3 for oxygen, 2×10-2 for carbon dioxide and 3×10-6 for water, in mole fraction. The gases are slightly less soluble in PFHE when compared with the other solvents, whereas water is slightly more soluble in this liquid. The solubilities were obtained from Henry's law coefficients, in turn derived from residual chemical potentials of the solutes at infinite dilution obtained by molecular simulation techniques using full atomistic force fields.

KW - Carbon dioxide

KW - Molecular simulation

KW - Oxygen

KW - Perfluorohexylethane

KW - Perfluorohexylhexane

KW - Perfluorooctylbromide

KW - Perfluorooctylethane

KW - Semifluorinated alkanes

KW - Solubility

KW - Water

U2 - 10.1016/j.jfluchem.2003.11.003

DO - 10.1016/j.jfluchem.2003.11.003

M3 - Article

AN - SCOPUS:1242322499

SN - 0022-1139

VL - 125

SP - 409

EP - 413

JO - Journal of Fluorine Chemistry

JF - Journal of Fluorine Chemistry

IS - 3

ER -

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

Abstract

Keywords

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