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^*

^*Autor/a de correspondencia de este trabajo

Producción científica: Artículo en revista indizada › Artículo › revisión exhaustiva

8 Citas (Scopus)

Resumen

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.

Idioma original	Inglés
Páginas (desde-hasta)	14-24
Número de páginas	11
Publicación	Journal of Chemical and Engineering Data
Volumen	68
N.º	1
DOI	https://doi.org/10.1021/acs.jced.2c00410
Estado	Publicada - 12 ene 2023
Publicado de forma externa	Sí

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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.",

author = "Diogo Machacaz and Eus{\'e}bio, \{Tiago M.\} and C{\'a}tia Guarda and Silva, \{Gon{\c c}alo M.C.\} and Pedro Morgado and Martins, \{Lu{\'i}s F.G.\} and \{Canongia Lopes\}, \{Jos{\'e} N.A.\} and Filipe, \{Eduardo J.M.\}",

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year = "2023",

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day = "12",

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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ER -

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

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