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

被引：29

作者：

Deschamps, J ^{[1
]}

Gomes, MC ^{[1
]}

Pádua, AAH ^{[1
]}

机构：

[1] Univ Clermont Ferrand, CNRS, UMR 6003, Lab Thermodynam Solut Polymeres, F-63177 Clermont Ferrand, France

来源：

JOURNAL OF FLUORINE CHEMISTRY | 2004年 / 125卷 / 03期

关键词：

perfluorohexylethane; perfluorooctylethane; perfluorohexythexane; perfluorooctylbromide; semifluorinated alkanes; oxygen; carbon dioxide; water; solubility; molecular simulation;

D O I：

10.1016/j.jfluchem.2003.11.003

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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 x 10(-3) for oxygen, 2 x 10(-2) for carbon dioxide and 3 x 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. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：409 / 413

页数：5

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