Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane+perfluorohexane)

Pedro Morgado; Jana Black; J. Ben Lewis; Christopher R. Iacovella; Clare McCabe; Luís F. G. Martins; Eduardo J. M. Filipe

doi:10.1016/j.fluid.2013.07.060

Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane+perfluorohexane)

Pedro Morgado, Jana Black, J. Ben Lewis, Christopher R. Iacovella, Clare McCabe, Luís F. G. Martins, Eduardo J. M. Filipe^*

^*Corresponding author for this work

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

26 Citations (Scopus)

Abstract

The viscosity of (hexane. +. perfluorohexane) mixtures has been measured at 298. K, 303. K and 308. K, over the whole composition range. The results show large negative deviations from the arithmetic mean of the viscosities of the pure components, reaching -17% at x(perfluorohexane). =0.7. To obtain molecular level insight into the behaviour of the system, all-atom molecular dynamics simulations have been performed and used to calculate the viscosities, radial distribution functions, and rotational relaxation times of the studied (hexane. +. perfluorohexane) mixtures. This is the first effort to assess the effect of mixing hydrogenated and fluorinated molecules in the viscosity.

Original language	English
Pages (from-to)	161-165
Number of pages	5
Journal	Fluid Phase Equilibria
Volume	358
DOIs	https://doi.org/10.1016/j.fluid.2013.07.060
Publication status	Published - 25 Nov 2013

Keywords

Alkanes
Mixtures
Molecular dynamics
Perfluoroalkanes
Viscosity

ASJC Scopus subject areas

General Chemical Engineering
General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.fluid.2013.07.060

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title = "Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane+perfluorohexane)",

abstract = "The viscosity of (hexane. +. perfluorohexane) mixtures has been measured at 298. K, 303. K and 308. K, over the whole composition range. The results show large negative deviations from the arithmetic mean of the viscosities of the pure components, reaching -17% at x(perfluorohexane). =0.7. To obtain molecular level insight into the behaviour of the system, all-atom molecular dynamics simulations have been performed and used to calculate the viscosities, radial distribution functions, and rotational relaxation times of the studied (hexane. +. perfluorohexane) mixtures. This is the first effort to assess the effect of mixing hydrogenated and fluorinated molecules in the viscosity.",

keywords = "Alkanes, Mixtures, Molecular dynamics, Perfluoroalkanes, Viscosity",

author = "Pedro Morgado and Jana Black and Lewis, {J. Ben} and Iacovella, {Christopher R.} and Clare McCabe and Martins, {Lu{\'i}s F. G.} and Filipe, {Eduardo J. M.}",

note = "Funding Information: PM acknowledges funding from Funda{\c c}{\~a}o para a Ci{\^e}ncia e Tecnologia , in the form of a Post-Doctoral Grant (Ref.: SFRH/BPD/81748/2011 ). CMC, CRI, JBL and JB acknowledge partial support from the National Science Foundation under grant number OCI-1047828 . JB also acknowledges support from the Department of Education for a Graduate Assistance in Areas of National Need (GAANN) Fellowship under grant number P200A090323 .",

year = "2013",

month = nov,

day = "25",

doi = "10.1016/j.fluid.2013.07.060",

language = "English",

volume = "358",

pages = "161--165",

journal = "Fluid Phase Equilibria",

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T1 - Viscosity of liquid systems involving hydrogenated and fluorinated substances

T2 - Liquid mixtures of (hexane+perfluorohexane)

AU - Morgado, Pedro

AU - Black, Jana

AU - Lewis, J. Ben

AU - Iacovella, Christopher R.

AU - McCabe, Clare

AU - Martins, Luís F. G.

AU - Filipe, Eduardo J. M.

N1 - Funding Information: PM acknowledges funding from Fundação para a Ciência e Tecnologia , in the form of a Post-Doctoral Grant (Ref.: SFRH/BPD/81748/2011 ). CMC, CRI, JBL and JB acknowledge partial support from the National Science Foundation under grant number OCI-1047828 . JB also acknowledges support from the Department of Education for a Graduate Assistance in Areas of National Need (GAANN) Fellowship under grant number P200A090323 .

PY - 2013/11/25

Y1 - 2013/11/25

N2 - The viscosity of (hexane. +. perfluorohexane) mixtures has been measured at 298. K, 303. K and 308. K, over the whole composition range. The results show large negative deviations from the arithmetic mean of the viscosities of the pure components, reaching -17% at x(perfluorohexane). =0.7. To obtain molecular level insight into the behaviour of the system, all-atom molecular dynamics simulations have been performed and used to calculate the viscosities, radial distribution functions, and rotational relaxation times of the studied (hexane. +. perfluorohexane) mixtures. This is the first effort to assess the effect of mixing hydrogenated and fluorinated molecules in the viscosity.

AB - The viscosity of (hexane. +. perfluorohexane) mixtures has been measured at 298. K, 303. K and 308. K, over the whole composition range. The results show large negative deviations from the arithmetic mean of the viscosities of the pure components, reaching -17% at x(perfluorohexane). =0.7. To obtain molecular level insight into the behaviour of the system, all-atom molecular dynamics simulations have been performed and used to calculate the viscosities, radial distribution functions, and rotational relaxation times of the studied (hexane. +. perfluorohexane) mixtures. This is the first effort to assess the effect of mixing hydrogenated and fluorinated molecules in the viscosity.

KW - Alkanes

KW - Mixtures

KW - Molecular dynamics

KW - Perfluoroalkanes

KW - Viscosity

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DO - 10.1016/j.fluid.2013.07.060

M3 - Article

AN - SCOPUS:84883718177

SN - 0378-3812

VL - 358

SP - 161

EP - 165

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

ER -

Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane+perfluorohexane)

Abstract

Keywords

ASJC Scopus subject areas

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