Correlation of solvent activities in polymer solutions: a comparison of models
authors Pedrosa, N; Gao, J; Marrucho, IM; Coutinho, JAP
nationality International
journal FLUID PHASE EQUILIBRIA
author keywords polymer solutions; Flory-Huggins; free energy models; vapor-liquid equilibria; free volume
keywords ACTIVITY-COEFFICIENT MODELS; SOLID-LIQUID EQUILIBRIA; NONRANDOM FACTOR MODEL; EXCESS GIBBS ENERGY; THERMODYNAMIC PROPERTIES; POLYSTYRENE SOLUTIONS; INTERACTION PARAMETERS; HYDROCARBON VAPORS; AQUEOUS-SOLUTIONS; SYSTEMS
abstract The activity coefficient models that have been proposed for correlation of vapor-liquid equilibrium (VLE) of polymer solutions are often based on an ad hoc coupling of combinatorial (free volume) and residual terms available in the literature. The goal of this work is to present a comparison of the performances of all the possible models that can be obtained based on the best and most used combinatorial (free volume) and residual terms. The combinatorial terms studied here are the entropic free volume, p-free volume and Freed FH and the residual terms the NRF, UNIQUAC and Wu-NRTL along with a segment-based UNIQUAC term, sUNIQUAC, here proposed for the first time. All the models investigated have two adjustable parameters and a two-parameter Flory-Huggins model was used as benchmark for comparative purposes. A database of 70 VLE data systems was used to evaluate the different models. It is shown that models based on the p-free volume combinatorial term coupled with a segment-based NRTL or UNIQUAC residual part can provide an excellent correlation of VLE data for polymer systems and describe a wide range of molecular weights using a single pair of interaction parameters. The NRF-based models are shown to suffer from some deficiencies that limit their use in concentrated solutions. (C) 2004 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 0378-3812
year published 2004
volume 219
issue 2
beginning page 129
ending page 138
digital object identifier (doi) 10.1016/j.fluid.2004.01.026
web of science category Thermodynamics; Chemistry, Physical; Engineering, Chemical
subject category Thermodynamics; Chemistry; Engineering
unique article identifier WOS:000221516300004
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journal impact factor 2.838
5 year journal impact factor 2.454
category normalized journal impact factor percentile 61.717
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