Systems involving hydrogenated and fluorinated chains: Volumetric properties of perfluoroalkanes and perfluoroalkylalkane surfactants

Pedro Morgado*, J. Ben Lewis, Carlos M. C. Laginhas, Luís F. G. Martins, Clare McCabe, Felipe J. Blas, Eduardo J. M. Filipe

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

Abstract

As part of a combined experimental and theoretical study of the thermodynamic properties of perfluoroalkylalkanes (PFAAs), the liquid density of perfluorobutylpentane (F4H5), perfluorobutylhexane (F4H6), and perfluorobutyloctane (F4H8) was measured as a function of temperature from 278.15 to 353.15 K and from atmospheric pressure to 70 MPa. The liquid densities of n-perfluoropentane, n-perfluorohexane, n-perfluorooctane, and n-perfluorononane were also measured at room pressure over the same temperature range. The PVT behavior of the PFAAs was also studied using the SAFT-VR equation of state. The PFAA molecules were modeled as heterosegmented diblock chains, using different parameters for the alkyl and perfluoroalkyl segments, that were developed in earlier work. Through this simple approach, we are able to predict the thermodynamic behavior of the perfluoroalkylalkanes, without fitting to any experimental data for the systems being studied. Molecular dynamics simulations have also been performed and used to calculate the densities of the perfluoroalkylalkanes studied.

Original languageEnglish
Pages (from-to)15013-15023
Number of pages11
JournalJournal of Physical Chemistry B
Volume115
Issue number50
DOIs
Publication statusPublished - 22 Dec 2011

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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