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Titolo: Perfluoroalkanes in water: Experimental Henry's law coefficients for hexafluoroethane and computer simulations for tetrafluoromethane and hexafluoroethane
Autore: Bonifacio, RP; Padua, AAH; Gomes, MFC;
 Indirizzi:
 Univ Clermont Ferrand, CNRS, UMR 6003, Lab Thermodynam Solut & Polymeres, F63177 Aubiere, France Univ Clermont Ferrand Aubiere France F63177 es, F63177 Aubiere, France
 Titolo Testata:
 JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 35,
volume: 105,
anno: 2001,
pagine: 8403  8409
 SICI:
 15206106(20010906)105:35<8403:PIWEHL>2.0.ZU;24
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 HIGHPRECISION DETERMINATION; LIQUID WATER; MOLECULAR SIMULATION; PHASEEQUILIBRIA; GASES; SOLUBILITY; CONSTANTS; POTENTIALS; METHANE; OXYGEN;
 Tipo documento:
 Article
 Natura:
 Periodico
 Settore Disciplinare:
 Physical, Chemical & Earth Sciences
 Citazioni:
 35
 Recensione:
 Indirizzi per estratti:
 Indirizzo: Gomes, MFC Univ Clermont Ferrand, CNRS, UMR 6003, Lab Thermodynam Solut & Polymeres, 24 Ave Landais, F63177 Aubiere, France Univ Clermont Ferrand 24Ave Landais Aubiere France F63177 ce



 Citazione:
 R.P. Bonifacio et al., "Perfluoroalkanes in water: Experimental Henry's law coefficients for hexafluoroethane and computer simulations for tetrafluoromethane and hexafluoroethane", J PHYS CH B, 105(35), 2001, pp. 84038409
Abstract
The solubility of hexafluoroethane in water was determined experimentally and, together with that of tetrafluoromethane, calculated by molecular simulation. A highprecision apparatus based on an extraction method was used to measure the solubility of hexafluoroethane in water in the temperature range of 28728 K at pressures close to atmospheric. The experimental data obtained were used to calculate Henry's law coefficients H2,H1(p(1)(sat),T), whose temperature dependence was represented by appropriate correlations. The imprecision of the results was characterized by average deviations of H2,H1 from these smoothing equations and is of +/0.17%. From the temperature variation of the Henry's law coefficients, partial molar solution quantities such as the variation of the Gibbs energy, enthalpy, entropy, and heat capacity were derived. Monte Carlo simulations, associated with Widom's test particle insertion method and the finitedifference thermodynamic integration technique, were used to calculate the residual chemical potential of low molecular weight alkanes and perfluoroalkanes in water leading to Henry's law coefficients. Simulations were performed from 280 to 500 K along the saturation line of the pure,solvent. The simulation method was validatedby the calculation of H2,H1(p(1)(sat),T) for methane and ethane in waterfor which quantitative predictions were attained even at the lowest temperatures. The calculations for tetrafluoromethane and hexafluoroethane in water were compared with experimental values, when available, to test intermolecular potential models. Solutesolvent radial distribution functions were obtained from simulation at low and high temperatures.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 01/04/20 alle ore 11:23:31