Modeling Polymer Systems Using the Perturbed-Chain Statistical Associating Fluid Theory Equation of State

Groß, Joachim; Sadowski, Gabriele

doi:10.1021/ie010449g

Cited by 359 publications

(401 citation statements)

References 38 publications

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“…Ethylene [33], [84], [126], [127], [128] Propane (also SLE) [120], [129] n-butane, n-pentane [80], [ Poly(ethylene-co-olefin)…”

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

confidence: 99%

A Survey of Equations of State for Polymers

Guerrieri¹,

Pontes²,

Costa³

et al. 2012

Polymerization

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“…Ethylene [33], [84], [126], [127], [128] Propane (also SLE) [120], [129] n-butane, n-pentane [80], [ Poly(ethylene-co-olefin)…”

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

confidence: 99%

A Survey of Equations of State for Polymers

Guerrieri¹,

Pontes²,

Costa³

et al. 2012

Polymerization

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“…30,31 As stated in the Introduction, two versions of the SAFT EoS are used: soft-SAFT 14,29 and PC-SAFT. 20 Soft-SAFT uses a Lennard-Jones (LJ) spherical fluid as the reference term, including attractive and repulsive interactions in this term, while the reference term in the PC-SAFT equation is a hard-sphere chain. The chain contribution is included in soft-SAFT as a perturbation to the reference term, from Wertheim's theory.…”

Section: Modelingmentioning

confidence: 99%

“…In fact, at present time PC-SAFT is the most used version of the SAFT EoS for polymers. 20,21 In this context, von Solms et al 22 recently proposed a simplification in the mixing rules to lower the computing time of phase equilibria calculations with this approach. This model has been applied to a number of system types involving polymer phase equilibria.…”

Section: Introductionmentioning

confidence: 99%

“…[23][24][25][26] The modeling of polymer phase equilibria with SAFT-type equations and related approaches poses two problems: the calculation of the polymers pure component molecular parameters, due to the lack of vapor pressure in polymer melts, and the numerical problems due to the large asymmetry of polymersolvent/gas systems. The fitting of SAFT parameters for polymers is a very debated problem: 20,24 the problem is that the parameters obtained by fitting only to the density data of pure polymers provide poor descriptions of the mixtures behavior, hence lacking transferability. One of the proposed solutions was to fit the polymer parameters to a polymer binary mixture.…”

Section: Introductionmentioning

confidence: 99%

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Phase Equilibria Calculations of Polyethylene Solutions from SAFT-Type Equations of State

et al. 2006

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We present here phase equilibria calculations of polyethylene solutions in different solvents as obtained with two versions of the SAFT equation of state, soft-SAFT and PC-SAFT. The objective of this work is twofold: to check the accuracy of the soft-SAFT equation in providing reliable polymer solutions behavior and to propose a methodology from which systematic studies on polymer solutions can be made by the use of transferable molecular parameters. Some issues regarding the fitting of molecular parameters from polymer data as well as the numerical problems associated with polymer phase equilibria calculations are also mentioned. The methodology is applied to model the phase equilibria of polyethylene solutions with several solvents, differing in size and polarity, including n-pentane, n-hexane, butyl acetate, and pentanol, and results are compared to available experimental data. The phase behavior explored in this work is wide, from vapor-liquid equilibria to liquid-liquid equilibria, displaying upper critical solution temperatures and lower critical solution temperatures. We have also calculated the solubility of ethylene in polyethylene with the same models. Results obtained from the soft-SAFT equation are slightly more accurate in some of the cases than the PC-SAFT equation. Both equations, soft-SAFT and PC-SAFT, follow most of the experimental trends, providing accurate predictions from pure component parameters in some of the cases, while a binary interaction parameter was needed for the butyl acetate, 1-pentanol, and ethylene binary mixtures.

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“…(29) one can freely vary only one of the variables: T , ρ ′ and ρ ′′ . For example, one can first fix the temperature, T , and obtain ρ ′ and ρ ′′ via iteration of Eqs.…”

Section: B Calculating Phase Diagramsmentioning

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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Modeling Polymer Systems Using the Perturbed-Chain Statistical Associating Fluid Theory Equation of State

Cited by 359 publications

References 38 publications

A Survey of Equations of State for Polymers

A Survey of Equations of State for Polymers

Phase Equilibria Calculations of Polyethylene Solutions from SAFT-Type Equations of State

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

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