Modeling Polyethylene Fractionation Using the Perturbed-Chain Statistical Associating Fluid Theory Equation of State

Cheluget, Eric L.; Bokis, Costas P.; Wardhaugh, Leigh; Chen, Chau‐Chyun; Fisher, John C.

doi:10.1021/ie010287o

Cited by 42 publications

(47 citation statements)

References 58 publications

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“…Variations of this theory include making the interaction parameter of the enthalpy of mixing dependent on composition and/or temperature. In this context, the works of Cheluget et al [73] and Bae et al [74] may be cited. The UCST behavior, i.e.…”

Section: Lattice Modelsmentioning

confidence: 99%

“…Ethylene, ethane, propylene, propane, butane, 1-butene, hexane [73], [152], [153], [154], [155], [159], [161] Poly(ethylene)-co-olefine Ethylene, propylene, propane, 1-butene, 1-hexene, n-alkane (C6-C8) [144], [146], [163] Poly(vinyl-acetate) (PVA)…”

Section: Polymer Solvent Referencementioning

confidence: 99%

“…Cheluget et al [73] applied the PC-SAFT equation of state to model a flash separation system of an industrial LLDPE plant. The system under study consisted of ethylene, 1-butene, cyclohexane and polymer at 267 °C and 33 bar.…”

Section: Polymer Solvent Referencementioning

confidence: 99%

See 2 more Smart Citations

A Survey of Equations of State for Polymers

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et al. 2012

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Section: Lattice Modelsmentioning

confidence: 99%

Section: Polymer Solvent Referencementioning

confidence: 99%

See 1 more Smart Citation

A Survey of Equations of State for Polymers

Guerrieri¹,

Pontes²,

Costa³

et al. 2012

Polymerization

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“…Therefore, both the temperature and the density must be iterated simultaneously in Eqs. (32). The critical pressure is calculated afterwards by substituting the results for T and ρ into the equation of state.…”

Section: (29)mentioning

confidence: 99%

“…This model has attracted great attention due to its industrial relevance as a modeling and predicting tool, for example, for polar fluids (e.g. hydrofluoroethers) 31 , polymer fractionation 32 , as well as a theoretically sound equation of state for investigating barotropic phase phenomena in binary fluid systems 33 and predicting the phase behavior in ternary and quaternary systems 34 . Furthermore, a simplified version of the PC-SAFT model has been proposed recently 35 which is based on the Carnahan-Starling equation for hard spheres 36 .…”

Section: Introductionmentioning

confidence: 99%

A global investigation of phase equilibria using the perturbed-chain statistical-associating-fluid-theory approach

Yelash

Müller

Paul

et al. 2005

The Journal of Chemical Physics

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The recently developed Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) is investigated for a wide range of model parameters including the parameter m representing the chain length and the thermodynamic temperature T and pressure p. This approach is based upon the first-order thermodynamic perturbation theory for chain molecules developed by Wertheim [ M.S. Wertheim, J. Stat. Phys. 35, 19-46 (1984); ibid. 42, 459-492 (1986) Chem. Phys. 47, 4714 (1967)]. We systematically study a hierarchy of models which are based on the PC-SAFT approach using analytical model calculations and Monte Carlo simulations. For one-component systems we find that the analytical model in contrast to the simulation results exhibits two phase-separation regions in addition to the common gas-liquid coexistence region: One phase separation occurs at high density and low temperature. The second demixing takes place at low density and high temperature where usually the ideal gas phase is expected in the phase diagram. These phenomena, which are referred to as "liquid-liquid" and "gas-gas" equilibria, give rise to multiple critical points in one-component systems, as well as to critical end points (CEP) and equilibria of three fluid phases, which can usually be found in multicomponent mixtures only. Furthermore, it is shown that the "liquid-liquid" demixing in this model is not a consequence of a "softened" repulsive interaction as assumed in the theoretical derivation of the model. Experimental data for the melt density of polybutadiene with molecular mass M w = 45000 g/mol are correlated here using the PC-SAFT equation. It is shown that the discrepancies in modeling the polymer density at ambient temperature and high pressure can be traced back to the "liquid-liquid" phase separation predicted by the equation of state at low temperatures. This investigation provides a basis for understanding possible inaccuracies or even unexpected phase behavior which can occur in engineering applications of the PC-SAFT model aiming at predicting properties of macromolecular substances.

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Application of SAFT to Polymers

Kontogeorgis

Folas

2009

Thermodynamic Models for Industrial Applications

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One of the most important first applications of SAFT was the description of phase equilibria of polymer mixtures and thus many of the applications of the original SAFT (or CK-SAFT) 1 included high-pressure phase equilibria for polyethylene and other polyolefins. Of the newest SAFT variants, PC-SAFT especially has been extensively applied to polymers, while applications of SAFT-VR and soft-SAFT to polymers have been reported as well. A variety of polymers and co-polymers have been considered, as well as different types of phase equilibria (VLE, LLE, SLLE, gas solubilities, etc.) and conditions (low and high pressures). Table 14.1 summarizes several applications of SAFT variants and Sections 14.3 and 14.4 will illustrate some applications, especially of simplified PC-SAFT. In Section 14.2 we will address an important issue when extending SAFT models (and other equations of state (EoS)) to polymers, i.e. how the parameters of polymers are obtained. Computational aspects are discussed in Appendix 14.B. Estimation of polymer parameters for SAFT-type EoS Estimation of polymer parameters for EoS: generalObtaining reliable SAFT parameters for polymers (and for other EoS as well) is a difficult task and currently an active research area. This is because methods employed for low-molecular-weight compounds cannot be used since critical properties and vapor pressure data are not available (or have no meaning) for polymers. Thus, indirect methods are needed and various approaches have been tested:

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Modeling Polyethylene Fractionation Using the Perturbed-Chain Statistical Associating Fluid Theory Equation of State

Cited by 42 publications

References 58 publications

A Survey of Equations of State for Polymers

A Survey of Equations of State for Polymers

A global investigation of phase equilibria using the perturbed-chain statistical-associating-fluid-theory approach

Application of SAFT to Polymers

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