Perfluorinated Alcohols at High Pressure: Experimental Liquid Density and Computer Simulations

Diogo Machacaz; Tiago M. Eusébio; Cátia Guarda; Gonçalo M.C. Silva; Pedro Morgado; Luís F.G. Martins; José N.A. Canongia Lopes; Eduardo J.M. Filipe

doi:10.1021/acs.jced.2c00410

Perfluorinated Alcohols at High Pressure: Experimental Liquid Density and Computer Simulations

Diogo Machacaz
, Tiago M. Eusébio
, Cátia Guarda
, Gonçalo M.C. Silva
, Pedro Morgado
, Luís F.G. Martins
, José N.A. Canongia Lopes
, Eduardo J.M. Filipe^*

^*Corresponding author for this work

Research output: Indexed journal article › Article › peer-review

9 Citations (Scopus)

Abstract

The liquid density of five liquid 1H,1H-perfluorinated alcohols (CF₃(CF₂)_n−1CH₂OH n = 2, 3, 4, 5, 6) was measured as a function of pressure (0.1-70 MPa) and temperature (293.15-313.15 K). The corresponding isothermal compressibility and isobaric thermal expansivity coefficients were calculated from the experimental data. The results are compared with data from the literature for the equivalent hydrogenated alcohols. Atomistic molecular dynamics simulations were also performed, providing molecular-level insight into the experimental results, in particular about the H-bond network of the perfluorinated alcohols and the effect of pressure on the organization of the liquid.

Original language	English
Pages (from-to)	14-24
Number of pages	11
Journal	Journal of Chemical and Engineering Data
Volume	68
Issue number	1
DOIs	https://doi.org/10.1021/acs.jced.2c00410
Publication status	Published - 12 Jan 2023
Externally published	Yes

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10.1021/acs.jced.2c00410

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title = "Perfluorinated Alcohols at High Pressure: Experimental Liquid Density and Computer Simulations",

abstract = "The liquid density of five liquid 1H,1H-perfluorinated alcohols (CF3(CF2)n−1CH2OH n = 2, 3, 4, 5, 6) was measured as a function of pressure (0.1-70 MPa) and temperature (293.15-313.15 K). The corresponding isothermal compressibility and isobaric thermal expansivity coefficients were calculated from the experimental data. The results are compared with data from the literature for the equivalent hydrogenated alcohols. Atomistic molecular dynamics simulations were also performed, providing molecular-level insight into the experimental results, in particular about the H-bond network of the perfluorinated alcohols and the effect of pressure on the organization of the liquid.",

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year = "2023",

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doi = "10.1021/acs.jced.2c00410",

language = "English",

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TY - JOUR

T1 - Perfluorinated Alcohols at High Pressure

T2 - Experimental Liquid Density and Computer Simulations

AU - Machacaz, Diogo

AU - Eusébio, Tiago M.

AU - Guarda, Cátia

AU - Silva, Gonçalo M.C.

AU - Morgado, Pedro

AU - Martins, Luís F.G.

AU - Canongia Lopes, José N.A.

AU - Filipe, Eduardo J.M.

PY - 2023/1/12

Y1 - 2023/1/12

N2 - The liquid density of five liquid 1H,1H-perfluorinated alcohols (CF3(CF2)n−1CH2OH n = 2, 3, 4, 5, 6) was measured as a function of pressure (0.1-70 MPa) and temperature (293.15-313.15 K). The corresponding isothermal compressibility and isobaric thermal expansivity coefficients were calculated from the experimental data. The results are compared with data from the literature for the equivalent hydrogenated alcohols. Atomistic molecular dynamics simulations were also performed, providing molecular-level insight into the experimental results, in particular about the H-bond network of the perfluorinated alcohols and the effect of pressure on the organization of the liquid.

AB - The liquid density of five liquid 1H,1H-perfluorinated alcohols (CF3(CF2)n−1CH2OH n = 2, 3, 4, 5, 6) was measured as a function of pressure (0.1-70 MPa) and temperature (293.15-313.15 K). The corresponding isothermal compressibility and isobaric thermal expansivity coefficients were calculated from the experimental data. The results are compared with data from the literature for the equivalent hydrogenated alcohols. Atomistic molecular dynamics simulations were also performed, providing molecular-level insight into the experimental results, in particular about the H-bond network of the perfluorinated alcohols and the effect of pressure on the organization of the liquid.

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Perfluorinated Alcohols at High Pressure: Experimental Liquid Density and Computer Simulations

Abstract

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