SAFT-γ Force Field for the Simulation of Molecular Fluids 6. Binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes
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Accepted version
Author(s)
Muller, EA
Jackson, G
Lobanova, O
Mejia, A
Type
Journal Article
Abstract
The SAFT-γ coarse graining methodology [E. A. Muller and G. Jackson, Ann. Rev. Chem. Biomol. Eng. ¨ 5, 405
(2014)] is used to develop force fields for the fluid-phase behaviour of binary and ternary mixtures comprising water,
carbon dioxide, and n-alkanes. The effective intermolecular interactions between the coarse grained (CG) segments
are directly related to macroscopic thermodynamic properties by means of the SAFT-γ equation of state for molecular
segments represented with the Mie (generalized Lennard-Jones) intermolecular potential [V. Papaioannou, T. Lafitte,
C. Avendano, C. S. Adjiman, G. Jackson, E. A. M ˜ uller, and A. Galindo, J. Chem. Phys. ¨ 140, 054107 (2014)].
The unlike attractive interactions between the components of the mixtures are represented with a single adjustable
parameter, which is shown to be transferable over a wide range of conditions. The SAFT-γ Mie CG force fields
are used in molecular-dynamics simulations to predict the challenging vapour-liquid and liquid-liquid fluid-phase
equilibria characterising these mixtures, and to study properties that are not accessible directly from the equation of
state, such as the interfacial properties. The description of the fluid-phase equilibria and interfacial properties predicted
with the SAFT-γ Mie force fields is in excellent with the corresponding experimental data, and of comparable if not
superior quality to that reported for the more sophisticated atomistic or united-atom models.
(2014)] is used to develop force fields for the fluid-phase behaviour of binary and ternary mixtures comprising water,
carbon dioxide, and n-alkanes. The effective intermolecular interactions between the coarse grained (CG) segments
are directly related to macroscopic thermodynamic properties by means of the SAFT-γ equation of state for molecular
segments represented with the Mie (generalized Lennard-Jones) intermolecular potential [V. Papaioannou, T. Lafitte,
C. Avendano, C. S. Adjiman, G. Jackson, E. A. M ˜ uller, and A. Galindo, J. Chem. Phys. ¨ 140, 054107 (2014)].
The unlike attractive interactions between the components of the mixtures are represented with a single adjustable
parameter, which is shown to be transferable over a wide range of conditions. The SAFT-γ Mie CG force fields
are used in molecular-dynamics simulations to predict the challenging vapour-liquid and liquid-liquid fluid-phase
equilibria characterising these mixtures, and to study properties that are not accessible directly from the equation of
state, such as the interfacial properties. The description of the fluid-phase equilibria and interfacial properties predicted
with the SAFT-γ Mie force fields is in excellent with the corresponding experimental data, and of comparable if not
superior quality to that reported for the more sophisticated atomistic or united-atom models.
Date Issued
2015-10-23
Date Acceptance
2015-10-13
Citation
The Journal of Chemical Thermodynamics, 2015, 93, pp.320-336
ISSN
0021-9614
Publisher
Elsevier
Start Page
320
End Page
336
Journal / Book Title
The Journal of Chemical Thermodynamics
Volume
93
Copyright Statement
© 2015 The Authors. Creative Commons Attribution 4.0 International (CC BY 4.0)
License URL
Publication Status
Published