Compact: a simple equation of state for associated molecules

Ikonomou, George D.; Donohue, Marc D.

doi:10.1016/0378-3812(87)87004-8

Cited by 34 publications

(11 citation statements)

References 11 publications

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“…Another perturbation method that has been applied to S C F is the perturbed hard-chain theory (PHCT) (Mart et al, 1986) and its variations (Vimalchand and Donohue, 1985;Jin et al, 1986;Ikonomou and Donohue, 1987;Morris et al, 1987;Walsh et al, 1987). This model addresses the asymmetry of the size of the molecules, taking into consideration the ability of the solvent to interact with only part of the solute.…”

Section: Modeling Phase Equilibriamentioning

confidence: 99%

Phase equilibria for supercritical fluid process design

1989

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Supercritical fluids (SCF's) are powerful solvents with many unique properties. They have great potential for many extraction processes, but reliable and versatile mathematical models of the phase equilibrium thermodynamics are needed for their use in process design and economic feasibility studies. This paper reviews existing experimental data and analytical methods and attempts to delineate their strengths and limitations. Also discussed are new data needs and possible new directions for a better fundamental understanding of the molecular processes in SCF solutions.

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Section: Modeling Phase Equilibriamentioning

confidence: 99%

Phase equilibria for supercritical fluid process design

1989

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“…4 An alternative approach to modeling associating and/or polar components is to use a molecular-based equation of state, such as the associated perturbed anisotropic chain theory ͑APACT͒ developed by Ikonomou and Donohue. 5 APACT models pure fluids that associate through hydrogen bonding interactions and takes into account interactions due to dipole and/or quadrupole moments; 6 however, for systems involving multipolar associating components, such as ethanol+ pentanol, an analytical solution cannot be determined and the chemical and material equilibria must be solved numerically. At a similar level of theory, the molecular-based statistical associating fluid theory ͑SAFT͒ proposed by Chapman et al 7 also explicitly takes into account nonsphericity and association interactions.…”

Section: Introductionmentioning

confidence: 99%

Phase behavior of dipolar associating fluids from the SAFT-VR+D equation of state

Zhao

Ding

McCabe

2007

The Journal of Chemical Physics

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The statistical associating fluid theory for potentials of variable range plus dipole (SAFT-VR+D) is extended to study associating dipolar fluids. In the SAFT-VR+D approach dipolar interactions are taken into account through the use of the generalized mean spherical approximation to describe a reference fluid of dipolar square-well segments. This enables the effect of the dipolar interactions on the thermodynamics and structure of fluids to be explicitly described. Predictions for the thermodynamic properties and phase behavior of dipolar associating square-well monomers with one, two, and four association sites are considered and compared with new isothermal-isobaric and Gibbs ensemble Monte Carlo simulation data. The results show that the SAFT-VR+D equation provides a good description of the phase behavior of dipolar associating fluids. Additionally we have applied the new theoretical approach to study the vapor pressure and saturated liquid density of water.

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“…However, these equations are general and can be used in other chemical-theory-baaed equations of state for associating fluids such as the COMPACT equation of state (Ikonomou and Donohue, 1987) and the ESD equation of state (Elliott et al, 1990). However, these equations are general and can be used in other chemical-theory-baaed equations of state for associating fluids such as the COMPACT equation of state (Ikonomou and Donohue, 1987) and the ESD equation of state (Elliott et al, 1990).…”

Section: Equation Of Statementioning

confidence: 99%

Equation of state with multiple associating sites for water and water-hydrocarbon mixtures

Economou¹,

Donohue²

1992

Ind. Eng. Chem. Res.

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The aesociated-perturbed-anisotropic-chain theory (APACT) of Ikonomou and Donohue is extended to compounds with three associating sites per molecule. The number of associating species is calculated using an expression based on the fvstcorder thermodynamic-perturbation theory (TPT-1) of Wertheim as simplified by Gubbins, Radosz, and co-workers. The new equation predicts accurately the thermodynamic properties of pure water from the triple point to the critical point. It is capable of describing quantitatively vapor-liquid equilibria (VLE), liquid-liquid equilibria (LLE) and vapor-liquid-liquid equilibria (VLLE) for mixtures of water with aliphatic and aromatic hydrocarbons over a wide range of temperature and pressure with one adjustable binary interaction parameter that is independent of temperature and density.

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Compact: a simple equation of state for associated molecules

Cited by 34 publications

References 11 publications

Phase equilibria for supercritical fluid process design

Phase equilibria for supercritical fluid process design

Phase behavior of dipolar associating fluids from the SAFT-VR+D equation of state

Equation of state with multiple associating sites for water and water-hydrocarbon mixtures

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