The role of mixing rules and three-body forces in the phase behavior of mixtures: simultaneous VLE and VLLE calculations

Benmekki, E. H.; Mansoori, G. Ali

doi:10.1016/0378-3812(88)80035-9

Cited by 14 publications

(6 citation statements)

References 13 publications

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“…The conformal solution mixing rules were extended to ternary systems, and the unlike three-body interactions were treated with an empirical parameter (Benmekki and Mansoori, 1988). These mixing rules improved considerably the correlation near the critical point for the nitrogen-carbon dioxide-methanol system, compared with the Peng-Robinson equation of state with one adjustable parameter (eq 9,10, 12, and 14).…”

Section: Liquid-fluid and Multiphase Equilibriamentioning

confidence: 99%

Modeling supercritical mixtures: how predictive is it?

Johnston

Peck

Kim

1989

Ind. Eng. Chem. Res.

152

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In the last decade, major advances have been made in modeling solubilities and phase behavior in supercritical fluid (SCF) mixtures. It is possible to predict the solubility of a solid in pure and mixed SCFs semiquantitatively with perturbed hard-sphere equations of state, but it is necessary to know the vapor pressure. For liquid-fluid and multiphase systems, cubic equations of state and lattice models have been used to correlate complex phase behavior, but enormous challenges remain to make these models predictive.The advancements in research in supercritical fluid (SCF) technology have been the subject of several recent reviews (

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Section: Liquid-fluid and Multiphase Equilibriamentioning

confidence: 99%

Modeling supercritical mixtures: how predictive is it?

Johnston

Peck

Kim

1989

Ind. Eng. Chem. Res.

152

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“…[1][2][3][4][5] The practical applications of the three-body interactions are well demonstrated in prediction of the phase-transition of not only pure substances [2][3][4][5] but also the three-component mixtures. 6,7 Three-body interactions joined with the mixing rules and an empirical equation of state leads to performance in phase behavior calculations of mixtures. 7 The important three-body effects have previously remained undetected because earlier works were confined to effective potentials such as Lennard-Jones potential.…”

Section: Introductionmentioning

confidence: 99%

“…6,7 Three-body interactions joined with the mixing rules and an empirical equation of state leads to performance in phase behavior calculations of mixtures. 7 The important three-body effects have previously remained undetected because earlier works were confined to effective potentials such as Lennard-Jones potential. Even, when regarded simply as effective potentials, the capacity of the pair-potential to reproduce known behavior has its limitation.…”

Section: Introductionmentioning

confidence: 99%

“…The practical applications of the three-body interactions are well demonstrated in prediction of the phase-transition of not only pure substances 2-5 but also the three-component mixtures. , Three-body interactions joined with the mixing rules and an empirical equation of state leads to performance in phase behavior calculations of mixtures …”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Simulation of Argon, Krypton, and Xenon Using Two-Body and Three-Body Intermolecular Potentials

Goharshadi

Abbaspour

2006

J. Chem. Theory Comput.

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We have performed the molecular dynamics simulation to obtain energy and pressure of argon, krypton, and xenon at different temperatures using a HFD-like potential which has been obtained with an inversion of viscosity data at zero pressure. The contribution of three-body dispersion resulting from third-order triple-dipole interactions has been computed using an accurate simple relation between two-body and three-body interactions developed by Marcelli and Sadus. Our results indicate that this simple three-body potential which was originally used in conjunction with the BFW potential is also valid when used with the HFD-like potential. This appears to support the conjecture that the relationship is independent of the two-body potential. The energy and pressure obtained are in good overall agreement with the experiment, especially for argon. A comparison of our simulated results with HMSA and ODS integral equations and a molecular simulation have been also included.

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“…Kreglewski et al (1985) have assumed that the minimum of the intermolecular energy, E,, is equal to the sum of two-body and three-body interactions for binary mixtures. Goldman (1978) notes that the contributions of three-body interactions are small compared to those of two-body interactions, although Benmekki and Mansoori (1988) show that three-body interactions can be significant near a ternary critical point. Higher order interactions are generally negligible.…”

Section: Derivation For a Binary Mixturementioning

confidence: 99%