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- W2196401009 endingPage "336" @default.
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- W2196401009 abstract "The SAFT-γ coarse graining methodology (Avendaño et al., 2011) 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 (generalised Lennard–Jones) intermolecular potential (Papaioannou et al., 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 phenomena 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 agreement with the corresponding experimental data, and of comparable if not superior quality to that reported for the more sophisticated atomistic and united-atom models." @default.
- W2196401009 created "2016-06-24" @default.
- W2196401009 creator A5001126787 @default.
- W2196401009 creator A5051538694 @default.
- W2196401009 creator A5065437026 @default.
- W2196401009 creator A5080912583 @default.
- W2196401009 date "2016-02-01" @default.
- W2196401009 modified "2023-10-17" @default.
- W2196401009 title "SAFT- γ force field for the simulation of molecular fluids 6: Binary and ternary mixtures comprising water, carbon dioxide, and n -alkanes" @default.
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