Study of solubility and swelling ratio in polymer‐CO₂ systems using the PC‐SAFT equation of state

Abstract

We use the PC-SAFT equation of state to model the solubility of CO 2 in various homopolymers. We also model the swelling ratio of the PP (polypropylene)-CO 2 mixture using PC-SAFT and then compare the results with Sanchez-Lacombe (S-L) and Simha-Somcynsky (S-S) equations. The results show that PC-SAFT can describe the solubility of CO 2 in polymers very well. We compare two sets of parameters in the PC-SAFT equation, Gross et al.'s and Chen et al.'s. As for the swelling ratio, PC-SAFT using Chen et al. parameters is better than S-L equation, which is commonly used by early researchers in studying the solubility of CO 2 in polymers.

Bulk and Interfacial Properties of Brine or Alkane in the Presence of Carbon Dioxide, Methane, and Their Mixture

“…Theoretical modeling has also proven to be very useful in studying bulk and interfacial properties of brine+CH 4 /CO 2 ,,,− and alkane+CH 4 /CO 2 ,,,,,,,− systems. Here, we concentrate on density gradient theory (DGT) combined with, for example, the cubic-plus-association (CPA), the volume translated predictive Peng–Robinson 1978 (VT-PPR78), or the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS), the details of which can be found in, for example, our previous studies. ,,,,− To account for salt effects, the fugacity coefficient term of a nonelectrolyte ϕ i was estimated by where ϕ i EoS denotes the fugacity coefficient from, for example, the CPA EoS (without electrostatic effects) and γ i EL represents the Debye–Hückel activity coefficient.…”

Phase Behavior for Poly(vinylacetate) + Carbon Dioxide + Cosolvent Ternary Systems

“…The experimental data are modeled using the PC-SAFT EOS via the commercial fluid property software VLXE. 20,30 The pressure spans a range of 0−50 MPa, and the experimental temperatures are 308. 15 acid systems is shown in Figure 6, where the mass fraction of PVAc is fixed to w 1 = 0.03 for each mixture.…”

“…In this work, the phase equilibria of the PVAc + CO 2 + acetate acid ternary system and PVAc + CO 2 + ethyl acetate ternary system are investigated. The experimental data are modeled using the PC-SAFT EOS via the commercial fluid property software VLXE. , The pressure spans a range of 0–50 MPa, and the experimental temperatures are 308.15, 313.15, 318.15, 323.15, 328.15, 333.15, and 338.15 K in all works.…”

“…where k ij is the binary interaction parameter used for correcting the crossing dispersion energy between different segment types. 30 In this work, CO 2 , ethyl acetate, and PVAc are nonassociating molecules, and acetic acid is an associating micromolecule with relatively strong polarity. 31 The pure component parameters used herein are listed in Table 1.…”

“…The parameters for a pair of unlike segments or molecules are obtained by applying and combining the following rules where k ij is the binary interaction parameter used for correcting the crossing dispersion energy between different segment types …”