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 corresponent d’aquest treball

Producció científica: Article en revista indexada › Article › Avaluat per experts

8 Cites (Scopus)

Resum

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	Anglès
Pàgines (de-a)	14-24
Nombre de pàgines	11
Revista	Journal of Chemical and Engineering Data
Volum	68
Número	1
DOIs	https://doi.org/10.1021/acs.jced.2c00410
Estat de la publicació	Publicada - 12 de gen. 2023
Publicat externament	Sí

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@article{9e25ad8f02f34f328c6c1358b194ccd3,

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.\}",

note = "Publisher Copyright: {\textcopyright} 2022 American Chemical Society.",

year = "2023",

month = jan,

day = "12",

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

language = "English",

volume = "68",

pages = "14--24",

journal = "Journal of Chemical and Engineering Data",

issn = "0021-9568",

publisher = "American Chemical Society",

number = "1",

}

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.

UR - https://www.scopus.com/pages/publications/85144178762

UR - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=pure_univeritat_ramon_llull&SrcAuth=WosAPI&KeyUT=WOS:000898870200001&DestLinkType=FullRecord&DestApp=WOS_CPL

U2 - 10.1021/acs.jced.2c00410

DO - 10.1021/acs.jced.2c00410

M3 - Article

AN - SCOPUS:85144178762

SN - 0021-9568

VL - 68

SP - 14

EP - 24

JO - Journal of Chemical and Engineering Data

JF - Journal of Chemical and Engineering Data

IS - 1

ER -

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

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