Liquid–Liquid Coexistence Curve of n-Perfluorohexane–n-Hexane System

Khairulin, R. A.; Stankus, S. V.; Gruzdev, V. A.

doi:10.1007/s10765-007-0237-4

Cited by 8 publications

(8 citation statements)

References 10 publications

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“…The agreement between the theory, simulation, and experiments is found to be excellent. The vapour pressure of n-perfluorohexane at 273 K predicted by the SAFT-Mie CG force field is p 0 ¼ 0:008664 MPa, which is in excellent agreement with the experimental value of 0.008548 MPa (Dunlap et al, 1958;Khairulin et al, 2007;Lemmon et al, 2014).…”

Section: Molecular Simulation Of Fluid Phase Equilibriasupporting

confidence: 83%

Predicting the adsorption of n-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-γ Mie coarse-grained force fields

Herdes

Forte

Jackson

et al. 2016

Adsorption Science & Technology

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This work is framed within the Eighth Industrial Fluid Properties Simulation Challenge, with the aim of assessing the capability of molecular simulation methods and force fields to accurately predict adsorption in porous media for systems of relevant practical interest. The current challenge focuses on predicting adsorption isotherms of n-perfluorohexane in the certified reference material BAM-P109 standard activated carbon. A temperature of T ¼ 273 K and pressures of p=p 0 ¼ 0:1, 0.3, and 0.6 relative to the bulk saturation pressure p 0 (as predicted by the model) are the conditions selected in this challenge. In our methodology we use coarse-grained intermolecular models and a top-down technique where an accurate equation of state is used to link the experimental macroscopic properties of a fluid to the force-field parameters. The stateof-the-art version of the statistical associating fluid theory (SAFT) for potentials of variable range as reformulated in the Mie group contribution incarnation (SAFT-Mie) is employed here. The parameters of the SAFT-Mie force field are estimated directly from the vapour pressure and saturated liquid density data of the pure fluids using the equation of state, and further validated by molecular dynamic simulations. The coarse-grained intermolecular potential models are then used to obtain the adsorption isotherm kernels for argon, carbon dioxide, and n-perfluorohexane in graphite slit pores of various widths using Grand Canonical Monte Carlo simulations. A unique and fluid-independent pore size distribution curve with total micropore volume of 0.5802 cm 3 /g is proposed for the BAM-P109. The pore size distribution is obtained by applying a non-linear regression procedure over the adsorption integral equation to minimise the quadratic error between the available experimental adsorption isotherms for argon and carbon dioxide and

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Section: Molecular Simulation Of Fluid Phase Equilibriasupporting

confidence: 83%

Predicting the adsorption of n-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-γ Mie coarse-grained force fields

Herdes

Forte

Jackson

et al. 2016

Adsorption Science & Technology

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“…The unlike interactions between FE − CE, FE − CM, FE − C4, FM − CE, FM − CM, FM − C4 pairs of groups are estimated from the experimental liquid-liquid phaseequilibrium data for the C 6 F 14 + C 6 H 14 , C 8 F 18 + C 6 H 14 , C 8 F 18 + C 9 H 20 , and C 8 F 18 + C 8 H 18 binary mixtures [67,70,[93][94][95][96][97][98][99][100][101][102]. The connecting groups (FH and FHE), which bridge the alkyl and the perfluoroalkyl chains, are introduced to account for the presence of the dipole moment between the two chemical moieties in an effective manner; the FH and FHE groups are characterized by dispersion energies which differ markedly from the values for the alkyl (CE, CM, C4) or perfluoroalkyl (FE, FM) groups.…”

Section: Saft-γ Cg Mie Force Fieldmentioning

confidence: 99%

SAFT-γ force field for the simulation of molecular fluids: 8. Hetero-segmented coarse-grained models of perfluoroalkylalkanes assessed with new vapour–liquid interfacial tension data

et al. 2016

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The air-liquid interfacial behaviour of linear perfluoroalkylalkanes (PFAAs) is reported through a combined experimental and computer simulation study. The surface tensions of seven liquid PFAAs (perfluorobutylethane, F 4 H 2 ; perfluorobutylpentane, F 4 H 5 ; perfluorobutylhexane, F 4 H 6 , perfluorobutyloctane, F 4 H 8 ; perfluorohexylethane, F 6 H 2 ; perfluorohexylhexane, F 6 H 6 ; and perfluorohexyloctane, F 6 H 8 ) are experimentally determined over a wide temperature range (276-350 K). The corresponding surface thermodynamic properties and the critical temperatures of the studied compounds are estimated from the temperature dependence of the surface tension. Experimental density and vapour pressure data are employed to parameterize a generic heteronuclear coarse-grained intermolecular potential of the SAFT-γ family for PFAAs. The resulting force field is used in direct molecular-dynamics simulations to predict the experimental tensions with quantitative agreement and to explore the conformations of the molecules in the interfacial region revealing a preferential alignment of the PFAA molecules towards the interface and an enrichment of the perfluoro groups at the outer interface region.

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“…As for method II, we have restricted our analysis to the data obtained with method IIb ͑for simplicity, referred to as method II͒ to avoid any prob-lems that may be associated with the use of the LL equation. In addition, data for perfluorohexane-alkane mixtures, obtained with an optical technique called "narrow-beam ␥-raying," 50,51 have been included for analysis. This experimental method, in which a regular volume of mixing was assumed in the treatment of the original results, has all the advantages of method II.…”

Section: A Overviewmentioning

confidence: 99%

Asymmetric criticality in weakly compressible liquid mixtures

Pérez‐Sánchez

Losada-Pérez

Cerdeiriña

et al. 2010

The Journal of Chemical Physics

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The thermodynamics of asymmetric liquid-liquid criticality is updated by incorporating pressure effects into the complete-scaling formulation earlier developed for incompressible liquid mixtures [C. A. Cerdeirina et al., Chem. Phys. Lett. 424, 414 (2006); J. T. Wang et al., Phys. Rev. E 77, 031127 (2008)]. Specifically, we show that pressure mixing enters into weakly compressible liquid mixtures as a consequence of the pressure dependence of the critical parameters. The theory is used to analyze experimental coexistence-curve data in the mole fraction-temperature, density-temperature, and partial density-temperature planes for a large number of binary liquid mixtures. It is shown how the asymmetry coefficients in the scaling fields are related to the difference in molecular volumes of the two liquid components. The work resolves the question of the so-called "best order parameter" discussed in the literature during the past decades.

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Liquid–Liquid Coexistence Curve of n-Perfluorohexane–n-Hexane System

Cited by 8 publications

References 10 publications

Predicting the adsorption of n-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-γ Mie coarse-grained force fields

Predicting the adsorption of n-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-γ Mie coarse-grained force fields

SAFT-γ force field for the simulation of molecular fluids: 8. Hetero-segmented coarse-grained models of perfluoroalkylalkanes assessed with new vapour–liquid interfacial tension data

Asymmetric criticality in weakly compressible liquid mixtures

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