Modeling of solid-liquid equilibria for polyethylene and polypropylene solutions with equations of state

We modeled solid–liquid equilibria (SLEs) in polyethylene and polypropylene solutions with a Soave–Redlich–Kwong (SRK) cubic equation of state (EOS) and a perturbed‐chain statistical associating fluid theory (PC‐SAFT) EOS. Two types of mixing rules were used with SRK EOS: The Wong–Sandler mixing rul...

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Bibliographic Details
Published in:Journal of applied polymer science 2011-08, Vol.121 (3), p.1832-1849
Main Authors: Costa, G. M. N., Kislansky, S., Oliveira, L. C., Pessoa, F. L. P., Vieira de Melo, S. A. B., Embiruçu, M.
Format: Article
Language:English
Subjects:
Applied sciences
Atmospheric pressure
Atmospherics
Exact sciences and technology
Interaction parameters
Materials science
Mathematical models
Mixing rules
Organic polymers
phase behavior
phase diagrams
phase separation
Physicochemistry of polymers
poly(propylene)
polyethylene (PE)
Polyethylenes
Polymers
Polypropylenes
PP
Properties and characterization
Reproduction
Solution and gel properties
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Summary:We modeled solid–liquid equilibria (SLEs) in polyethylene and polypropylene solutions with a Soave–Redlich–Kwong (SRK) cubic equation of state (EOS) and a perturbed‐chain statistical associating fluid theory (PC‐SAFT) EOS. Two types of mixing rules were used with SRK EOS: The Wong–Sandler mixing rule and the linear combination of the Vidal and Michelsen mixing rules (LCVM), both of which incorporated the Bogdanic and Vidal activity coefficient model. The performance of these models was evaluated with atmospheric‐pressure and high‐pressure experimental SLE data obtained from literature. The basic SLE equation was solved for the equilibrium melting temperature instead of for the composition. The binary interaction parameters of SRK and PC‐SAFT EOS were estimated to best describe the experimental equilibrium behavior of 20 different polymer–solvent systems at atmospheric pressure and 31 other polymer–solvent systems at high pressure. A comparison with experimental data showed that SRK–LCVM agreed very well with the atmospheric SLE data and that PC‐SAFT EOS was more efficient in high‐pressure conditions. © 2011 Wiley Periodicals, Inc. J Appl Polym Sci, 2011
ISSN:0021-8995
1097-4628
1097-4628
DOI:10.1002/app.33128