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|Title: ||Diffusion Coefficients of Fluorinated Surfactants in Water: Experimental Results and Prediction by Computer Simulation|
|Authors: ||Pereira, Luís A. M.|
Martins, Luís F. G.
Ascenso, José R.
Ramalho, João P. Prates
Filipe, Eduardo J. M.
|Issue Date: ||2014|
|Citation: ||Pereira, Luís A. M.; Martins, Luís F. G.; Ascenso, José R.; Morgado, Pedro; Ramalho, João P. Prates; Filipe, Eduardo J. M.Diffusion Coefficients of Fluorinated Surfactants in Water: Experimental Results and Prediction by Computer Simulation, Journal of Chemical & Engineering Data, 59, 10, 3151-3159, 2014.|
|Abstract: ||Intradiffusion coefficients of 2,2,2-trifluoroethanol in water have been
measured by the pulsed field gradient (PFG)-NMR spin−echo technique as a
function of temperature and composition on the dilute alcohol region. The
measurements extend the range of compositions already studied in the literature and,
for the first time, include the study of the temperature dependence. At the same time,
intradiffusion coefficients of 2,2,2-trifluoroethanol, 2,2,3,3,3-pentafluoropropan-1-ol,
and 2,2,3,3,4,4,4-heptafluorobutan-1-ol in water were obtained by computer
simulation (molecular dynamics) as a function of composition and temperature.
The intradiffusion coefficients of 2,2,2-trifluoroethanol in water obtained by
simulation agree with the experimental results, while those of 2,2,3,3,3-
pentafluoropropan-1-ol and 2,2,3,3,4,4,4-heptafluorobutan-1-ol are the first estimation
of this property for those systems. The molecular dynamics simulations were also
used to calculate the intradiffusion coefficients of perfluorooctanesulfonic acid and
perfluorooctanoic acid in water at infinite dilution as a function of temperature, which are very difficult to obtain experimentally
because of the very low solubility of these substances. From the dependence of the intradiffusion coefficients on temperature,
diffusion activation energies were estimated for all the solutes in water.|
|Other Identifiers: ||0021-9568|
|Appears in Collections:||CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica|
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