Application of perturbation theory to a hard-chain reference fluid: an equation of state for square-well chains

Groß, Joachim; Sadowski, Gabriele

doi:10.1016/s0378-3812(00)00302-2

Cited by 316 publications

(318 citation statements)

References 42 publications

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“…This corresponds to the inhomogeneous version of the attractive term described by Gross and Sadowski. 83 If we further approximate the segment-segment pair radial distribution function by that of the equivalent unbonded hard-sphere system, i.e., g ss hsc ͓r,rЈ; s (r), s (rЈ)͔Ϸg hs ͓r,rЈ; s (r), s (rЈ)͔, and express the functional in terms of the molecular density profile ͑where we assume that (r)ϭ s (r)/m), the attractive contribution becomes…”

Section: ͑37͒mentioning

confidence: 99%

An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range

Gloor

Jackson

Blas

et al. 2004

The Journal of Chemical Physics

119

134

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A Helmholtz free energy density functional is developed to describe the vapor-liquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials of variable range ͑SAFT-VR͒ for the homogenous fluid ͓A. Gil-Villegas, A. Galindo, P. J. Whitehead, S. J. Mills, G. Jackson, and A. N. Burgess, J. Chem. Phys. 106, 4168 ͑1997͔͒. A standard perturbative density functional theory ͑DFT͒ is constructed by partitioning the free energy density into a reference term ͑which incorporates all of the short-range interactions, and is treated locally͒ and an attractive perturbation ͑which incorporates the long-range dispersion interactions͒. In our previous work ͓F. J. Blas, E. Martín del Río, E. de Miguel, and G. Jackson, Mol. Phys. 99, 1851 ͑2001͒; G. J. Gloor, F. J. Blas, E. Martín del Río, E. de Miguel, and G. Jackson, Fluid Phase Equil. 194, 521 ͑2002͔͒ we used a mean-field version of the theory ͑SAFT-HS͒ in which the pair correlations were neglected in the attractive term. This provides only a qualitative description of the vapor-liquid interface, due to the inadequate mean-field treatment of the vapor-liquid equilibria. Two different approaches are used to include the correlations in the attractive term: in the first, the free energy of the homogeneous fluid is partitioned such that the effect of correlations are incorporated in the local reference term; in the second, a density averaged correlation function is incorporated into the perturbative term in a similar way to that proposed by Toxvaerd ͓S. Toxvaerd, J. Chem. Phys. 64, 2863 ͑1976͔͒. The latter is found to provide the most accurate description of the vapor-liquid surface tension on comparison with new simulation data for a square-well fluid of variable range. The SAFT-VR DFT is used to examine the effect of molecular chain length and association on the surface tension. Different association schemes ͑dimerization, straight and branched chain formation, and network structures͒ are examined separately. The surface tension of the associating fluid is found to be bounded between the nonassociating and fully associated limits ͑both of which correspond to equivalent nonassociating systems͒. The temperature dependence of the surface tension is found to depend strongly on the balance between the strength and range of the association, and on the particular association scheme. In the case of a system with a strong but very localized association interaction, the surface tension exhibits the characteristic ''s shaped'' behavior with temperature observed in fluids such as water and alkanols. The various types of curves observed in real substances can be reproduced by the theory. It is very gratifying that a DFT based on SAFT-VR free energy can provide an accurate quantitative description of the surface tension of both the model and experimental systems.

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Section: ͑37͒mentioning

confidence: 99%

An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range

Gloor

Jackson

Blas

et al. 2004

The Journal of Chemical Physics

119

134

View full text Add to dashboard Cite

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“…More complex EoS such as variants of SAFT EoS were also used. The SAFT EoS is based on a clear physical molecular model, assuming that a molecule is composed of chains of freely jointed spherical segments and several intermolecular forces are taken in consideration [33]. Recently Oliveira et al [34] applied the soft-SAFT EoS to density prediction of FAMEs and of biodiesels measured by Pratas et al [1] and obtained mean deviations of 0.49%.…”

Section: Introductionmentioning

confidence: 99%

Correlation and prediction of biodiesel density for extended ranges of temperature and pressure

Prieto

Ferreira

Portugal

et al. 2015

Fuel

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“…Gross and Sadowski [28]- [29] developed a modification to the SAFT equation referred to as PC-SAFT (Perturbed-Chain SAFT). In the structure of the PC-SAFT equation, molecules are assumed to be chains of spherical segments, freely linked and exhibiting attraction forces among them.…”

Section: Pc-saft Equationmentioning

confidence: 99%

“…After the work of Gross and Sadowski [28]- [29], some applications of the PC-SAFT model may be found in literature. Table 2 presents a summary of some of the applications of the PC-SAFT model for systems consisting of homopolymers and copolymers.…”

Section: Polymeric Systems Modeling Using the Saft Equation And Its Mmentioning

confidence: 99%

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A Survey of Equations of State for Polymers

Guerrieri¹,

Pontes²,

Costa³

et al. 2012

Polymerization

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Application of perturbation theory to a hard-chain reference fluid: an equation of state for square-well chains

Cited by 316 publications

References 42 publications

An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range

An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range

Correlation and prediction of biodiesel density for extended ranges of temperature and pressure

A Survey of Equations of State for Polymers

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