Critical behavior and partial miscibility phenomena in binary mixtures of hydrocarbons by the statistical associating fluid theory

Blas, Felipe J.; Vega, Lourdes F.

doi:10.1063/1.477363

Cited by 63 publications

(68 citation statements)

References 57 publications

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“…In subsequent work with the SAFT-LJ EOS [166,167], and in the closely related soft-SAFT EOS [168][169][170], the constraint of a fixed geometry was relaxed in an implicit manner by treating the effective bonding volume K LJ ab as an adjustable parameter; one should point out, however, that when one employs this type of empirical approach the direct correspondence with the geometry of the association site is lost. A very good description of the thermodynamic properties and fluid-phase equilibria of water and other associating fluids can nevertheless be obtained in this way, making this type of approach particularly versatile.…”

Section: Correlation Of Simulation Data For Associating Lennard-jonesmentioning

confidence: 99%

The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids

et al. 2015

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(2015) The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids, Molecular Physics, 113:9-10, 948-984, DOI: 10.1080/00268976.2015 An accurate representation of molecular association is a vital ingredient of advanced equations of state (EOSs), providing a description of thermodynamic properties of complex fluids where hydrogen bonding plays an important role. The combination of the first-order thermodynamic perturbation theory (TPT1) of Wertheim for associating systems with an accurate description of the structural and thermodynamic properties of the monomer fluid forms the basis of the statistical associating fluid theory (SAFT) family of EOSs. The contribution of association to the free energy in SAFT and related EOSs is very sensitive to the nature of intermolecular potential used to describe the monomers and, crucially, to the accuracy of the representation of the thermodynamic and structural properties. Here we develop an accurate description of the association contribution for use within the recently developed SAFT-VR Mie framework for chain molecules formed from segments interacting through a Mie potential [T. Lafitte, A. Apostolakou, C. Avendaño, A, Galindo, C. S. Adjiman, E. A. Müller, and G. Jackson, J. Chem. Phys. 139, 154504 (2013)]. As the Mie interaction represents a soft-core potential model, a method similar to that adopted for the Lennard-Jones potential [E. A. Müller and K. E. Gubbins, Ind. Eng. Chem. Res. 34, 3662 (1995)] is employed to describe the association contribution to the Helmholtz free energy. The radial distribution function (RDF) of the Mie fluid (which is required for the evaluation of the integral at the heart of the association term) is determined for a broad range of thermodynamic conditions (temperatures and densities) using the reference hyper-netted chain (RHNC) integral-equation theory. The numerical data for the association kernel of Mie fluids with different association geometries are then correlated for a range of thermodynamic states to obtain a general expression for the association contribution which can be applied for varying values of the Mie repulsive exponent. The resulting SAFT-VR Mie EOS allows for a much improved description of the vapour-liquid equilibria and single-phase properties of associating fluids such as water, methanol, ammonia, hydrogen sulphide, and their mixtures. A comparison is also made between the theoretical predictions of the degree of association for water and the extent of hydrogen bonding obtained from molecular simulations of the SPC/E and TIP4P/2005 atomistic models.

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Section: Correlation Of Simulation Data For Associating Lennard-jonesmentioning

confidence: 99%

The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids

et al. 2015

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“…The inter-and intra-molecular interactions between the segments are taken into account through the Lennard-Jones potential. These models had been used previously in the literature to accurately represent a great variety of molecules, including xenon [3,6,7,[46][47][48] and nalkanes [12,[49][50][51][52][53]. They have also been used to predict the phase behaviour of pure and binary systems, including cyclic molecules [3,28] and hypothetical cycloalkane molecules [5].…”

Section: Molecular Model and Theorymentioning

confidence: 99%

On the behaviour of solutions of xenon in liquid cycloalkanes: Solubility of xenon in cyclopentane

Bonifácio¹,

Filipe²,

Ramos³

et al. 2011

Fluid Phase Equilibria

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a b s t r a c tThe solubility of xenon in liquid cyclopentane has been studied experimentally and theoretically. Measurements of the solubility of xenon in liquid cyclopentane are reported as a function of temperature from 254.60 K to 313.66 K. The imprecision of the experimental data is less than 0.3%. The thermodynamic functions of solvation of xenon in cyclopentane, such as the standard Gibbs energy, enthalpy, entropy and heat capacity of solvation, have been calculated from the temperature dependence of Henry's law coefficients. The results provide further information about the differences between the xenon + cycloalkanes and the xenon + n-alkane interactions. In particular, interaction enthalpies between xenon and CH 2 groups in nalkanes and cycloalkanes have been estimated and compared. Using a version of the soft-SAFT approach developed to model cyclic molecules, we were able to reproduce the experimental solubility for xenon in cyclopentane using simple Lorentz-Berthelot rules to describe the unlike interaction.

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“…A perturbation chain (PC) SAFT-EOS was given by Gross and Sadowski [12] through applying the second-order perturbation theory of Barker and Henderson [13] to a hard sphere chain reference fluid. Many other types of EOS based on SAFT were developed such as soft-SAFT [14][15][16], polar-SAFT [17,18], GC-SAFT [19,20] and so on. Considering the different molecular conformal characteristics, Tavares et al [21] obtained an EOS with variable well width (1 ≤ ≤ 2) for square-well chain fluids (SWCF) that breached the limitation of the width of 1.5 based on the second-order Barker-Henderson perturbation theory and Wertheim's first-order thermodynamic perturbation theory.…”

Section: Introductionmentioning

confidence: 99%

A new development of equation of state for square-well chain-like molecules with variable width 1.1≤λ≤3

Peng

et al. 2009

Fluid Phase Equilibria

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Critical behavior and partial miscibility phenomena in binary mixtures of hydrocarbons by the statistical associating fluid theory

Cited by 63 publications

References 57 publications

The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids

The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids

On the behaviour of solutions of xenon in liquid cycloalkanes: Solubility of xenon in cyclopentane

A new development of equation of state for square-well chain-like molecules with variable width 1.1≤λ≤3

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