Phase Behavior of Polymer Solutions from Macroscopic Properties: Application to the Perturbed Chain Statistical Associating Fluid Theory Equation of State

Abstract

In this work, a parametrization strategy that allows the estimation of polymer molecular parameters from a predefined set of macroscopic properties is presented. The parametrization scheme has been developed in terms of the polymer−solvent interaction parameter (χ) and the Hildebrand parameter, which are readily available in the literature for a large variety of solvents and polymers. In this way neither extensive experimental data nor complex optimization schemes are necessary. The proposed parametrization strategy is demonstrated by reference to the PC-SAFT equation of state, but can be applied to any molecular-based model. The polymers investigated in this study include polyisobutylene, polyethylene, polypropylene, and polystyrene as well as polybutadiene, polyisoprene, and polybutene, which were used to investigate the predictive capacity of the parametrization strategy presented in this work. The solvents studied include nonassociating compounds such as n-alkanes, polar compounds such as ethers, esters, and ketones, and associating compounds such as alcohols. Phase equilibria calculations of binary and ternary polymer solutions are made to evaluate the performance of the PC-SAFT model using polymer molecular parameters calculated from the proposed parametrization strategy. The results obtained are in agreement with the available experimental data for most studied systems, demonstrating the reliability of the parametrization scheme developed in this work.

Steady-State and Dynamic Modeling of the Solution Polyethylene Process Based on Rigorous PC-SAFT Equation of State

“…The PC-SAFT EOS model developed by Gross et al − shows excellent performance in predicting the physical and thermodynamic properties of vapor, liquid, and supercritical fluids in polymer systems. ,,,, Its applicability covers fluid systems from small to large molecules, including normal fluids, water, alcohols, ketones, polymers, copolymers and their mixtures. Castro-Marcano et al investigated the accuracy of the PC-SAFT EOS in various polymer solution systems, and the phase equilibria calculation results indicated that the binary and ternary polymer solutions were in agreement with experimental data in most cases. Krallis et al employed the PC-SAFT EOS to calculate the physical and thermodynamic properties in vapor and liquid phase of the catalytic olefin (co)­polymerization industrial applications.…”

Solvent Swelling Extent of Permian-Aged Vitrinite- and Inertinite-Rich Coals: Experiments and Modeling Using the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT)

“…The pure-component parameters for pyridine, NMP, and CS 2 were determined by simultaneous fitting to experimental vapor pressure and liquid density data, while parameters for methanol were taken from the literature . Coal was modeled as a polydisperse polymer; therefore, its molecular parameters were obtained by regressing experimental binary mixture data as proposed by Gross and Sadowski. , Recently, an alternative approach based on Flory–Huggins and Hildebrand solubility parameters has been proposed for estimation of PC-SAFT polymer parameters . The molecular parameters of the PC-SAFT model for the coal samples and solvents investigated in this study are listed in Table .…”

Supramolecular polyelectrolyte complex (SPEC): pH dependent phase transition and exploitation of its carrier properties

“…Phase transitions in various model systems [1][2][3][4][5] are of interest to materials science to understand various phenomena 6 and emergence of new properties in materials. [7][8][9][10] Hence the choice of a model system is important to exploit such emergence of novel properties in materials.…”