Vapor pressure and liquid density of fluorinated alcohols: Experimental, simulation and GC-SAFT-VR predictions

Gonçalo M. C. Silva; Pedro Morgado; Jessica D. Haley; Víctor Manuel Trejos Montoya; Clare McCabe; Luís F. G. Martins; Eduardo J. M. Filipe

doi:10.1016/j.fluid.2016.06.011

Vapor pressure and liquid density of fluorinated alcohols: Experimental, simulation and GC-SAFT-VR predictions

Gonçalo M. C. Silva, Pedro Morgado, Jessica D. Haley, Víctor Manuel Trejos Montoya, Clare McCabe, Luís F. G. Martins, Eduardo J. M. Filipe^*

^*Corresponding author for this work

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

18 Citations (Scopus)

Abstract

The vapor pressure of four liquid 1H,1H-perfluoroalcohols (CF₃(CF₂)_n(CH₂)OH, n = 1, 2, 3, 4), often called odd-fluorotelomer alcohols, was measured as a function of temperature between 278 K and 328 K. Liquid densities were also measured for a temperature range between 278 K and 353 K. Molar enthalpies of vaporization were calculated from the experimental data. The results are compared with data from the literature for other perfluoroalcohols as well as with the equivalent hydrogenated alcohols. The results were modeled and interpreted using molecular dynamics simulations and the GC-SAFT-VR equation of state.

Original language	English
Pages (from-to)	297-304
Number of pages	8
Journal	Fluid Phase Equilibria
Volume	425
DOIs	https://doi.org/10.1016/j.fluid.2016.06.011
Publication status	Published - 15 Oct 2016

Keywords

Fluorinated alcohols
Liquid density
Molecular dynamics
SAFT
Vapor pressure

ASJC Scopus subject areas

General Chemical Engineering
General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.fluid.2016.06.011

Cite this

@article{7ca1b817d8954b5d8cafad5b3f2cdd5e,

title = "Vapor pressure and liquid density of fluorinated alcohols: Experimental, simulation and GC-SAFT-VR predictions",

abstract = "The vapor pressure of four liquid 1H,1H-perfluoroalcohols (CF3(CF2)n(CH2)OH, n = 1, 2, 3, 4), often called odd-fluorotelomer alcohols, was measured as a function of temperature between 278 K and 328 K. Liquid densities were also measured for a temperature range between 278 K and 353 K. Molar enthalpies of vaporization were calculated from the experimental data. The results are compared with data from the literature for other perfluoroalcohols as well as with the equivalent hydrogenated alcohols. The results were modeled and interpreted using molecular dynamics simulations and the GC-SAFT-VR equation of state.",

keywords = "Fluorinated alcohols, Liquid density, Molecular dynamics, SAFT, Vapor pressure",

author = "Silva, {Gon{\c c}alo M. C.} and Pedro Morgado and Haley, {Jessica D.} and Montoya, {V{\'i}ctor Manuel Trejos} and Clare McCabe and Martins, {Lu{\'i}s F. G.} and Filipe, {Eduardo J. M.}",

note = "Funding Information: P.M. acknowledges funding from Funda{\c c}{\~a}o para a Ci{\^e}ncia e a Tecnologia , in the form of Grant SFRH/BPD/81748/2011 . E.J.M.F. and P.M. acknowledge support from Funda{\c c}{\~a}o para a Ci{\^e}ncia e a Tecnologia through Grant Pest-OE/QUI/UI0100/2013 . LFGM acknowledges funding from FCT through the grant PEst-OE/QUI/UI0619/2011 . JDH, VMTM and CMC gratefully acknowledge financial support from the National Science Foundation under Grant CBET-1067642 and the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Geoscience Research Program , through Grant No. ERKCC72 of Oak Ridge National Laboratory, which is managed for DOE by UT Battelle, LLC under Contract No. DE-AC05- 00OR22725 . JDH also acknowledges support from the U.S. Department of Education for a Graduate Assistance in Areas of National Need (GAANN) Fellowship under grant number P200A090323 . Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",

year = "2016",

month = oct,

day = "15",

doi = "10.1016/j.fluid.2016.06.011",

language = "English",

volume = "425",

pages = "297--304",

journal = "Fluid Phase Equilibria",

issn = "0378-3812",

publisher = "Elsevier",

}

TY - JOUR

T1 - Vapor pressure and liquid density of fluorinated alcohols

T2 - Experimental, simulation and GC-SAFT-VR predictions

AU - Silva, Gonçalo M. C.

AU - Morgado, Pedro

AU - Haley, Jessica D.

AU - Montoya, Víctor Manuel Trejos

AU - McCabe, Clare

AU - Martins, Luís F. G.

AU - Filipe, Eduardo J. M.

N1 - Funding Information: P.M. acknowledges funding from Fundação para a Ciência e a Tecnologia , in the form of Grant SFRH/BPD/81748/2011 . E.J.M.F. and P.M. acknowledge support from Fundação para a Ciência e a Tecnologia through Grant Pest-OE/QUI/UI0100/2013 . LFGM acknowledges funding from FCT through the grant PEst-OE/QUI/UI0619/2011 . JDH, VMTM and CMC gratefully acknowledge financial support from the National Science Foundation under Grant CBET-1067642 and the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Geoscience Research Program , through Grant No. ERKCC72 of Oak Ridge National Laboratory, which is managed for DOE by UT Battelle, LLC under Contract No. DE-AC05- 00OR22725 . JDH also acknowledges support from the U.S. Department of Education for a Graduate Assistance in Areas of National Need (GAANN) Fellowship under grant number P200A090323 . Publisher Copyright: © 2016 Elsevier B.V.

PY - 2016/10/15

Y1 - 2016/10/15

N2 - The vapor pressure of four liquid 1H,1H-perfluoroalcohols (CF3(CF2)n(CH2)OH, n = 1, 2, 3, 4), often called odd-fluorotelomer alcohols, was measured as a function of temperature between 278 K and 328 K. Liquid densities were also measured for a temperature range between 278 K and 353 K. Molar enthalpies of vaporization were calculated from the experimental data. The results are compared with data from the literature for other perfluoroalcohols as well as with the equivalent hydrogenated alcohols. The results were modeled and interpreted using molecular dynamics simulations and the GC-SAFT-VR equation of state.

AB - The vapor pressure of four liquid 1H,1H-perfluoroalcohols (CF3(CF2)n(CH2)OH, n = 1, 2, 3, 4), often called odd-fluorotelomer alcohols, was measured as a function of temperature between 278 K and 328 K. Liquid densities were also measured for a temperature range between 278 K and 353 K. Molar enthalpies of vaporization were calculated from the experimental data. The results are compared with data from the literature for other perfluoroalcohols as well as with the equivalent hydrogenated alcohols. The results were modeled and interpreted using molecular dynamics simulations and the GC-SAFT-VR equation of state.

KW - Fluorinated alcohols

KW - Liquid density

KW - Molecular dynamics

KW - SAFT

KW - Vapor pressure

UR - http://www.scopus.com/inward/record.url?scp=84974627218&partnerID=8YFLogxK

U2 - 10.1016/j.fluid.2016.06.011

DO - 10.1016/j.fluid.2016.06.011

M3 - Article

AN - SCOPUS:84974627218

SN - 0378-3812

VL - 425

SP - 297

EP - 304

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

ER -

Vapor pressure and liquid density of fluorinated alcohols: Experimental, simulation and GC-SAFT-VR predictions

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this