Sorption of CO2, CH4 and Their Mixtures in Amorphous Poly(2,6-dimethyl-1,4-phenylene)oxide (PPO)

Abstract

Sorption of pure CO2 and CH4 and CO2/CH4 binary gas mixtures in amorphous glassy Poly(2,6-dimethyl-1,4-phenylene) oxide (PPO) at 35 °C up to 1000 Torr was investigated. Sorption experiments were carried out using an approach that combines barometry with FTIR spectroscopy in the transmission mode to quantify the sorption of pure and mixed gases in polymers. The pressure range was chosen to prevent any variation of the glassy polymer density. The solubility within the polymer of the CO2 present in the gaseous binary mixtures was practically coincident with the solubility of pure gaseous CO2, up to a total pressure of the gaseous mixtures equal to 1000 Torr and for CO2 mole fractions of ~0.5 mol mol−1 and ~0.3 mol mol−1. The Non-Equilibrium Thermodynamics for Glassy Polymers (NET-GP) modelling approach has been applied to the Non-Random Hydrogen Bonding (NRHB) lattice fluid model to fit the solubility data of pure gases. We have assumed here that no specific interactions were occurring between the matrix and the absorbed gas. The same thermodynamic approach has been then used to predict the solubility of CO2/CH4 mixed gases in PPO, resulting in a deviation lower than 9.5% from the experimental results for CO2 solubility.

Predicting the solubility of gases, vapors, and supercritical fluids in amorphous polymers from electron density using convolutional neural networks

“…The dataset comprises 14 808 experimental or derived data points from 257 sources, 17,64–318 featuring 102 polymers and 79 solvents/gases, which together form 497 polymer–gas pairs. A total of 256 unique chemical compounds were considered, accounting for different repeating units of the same polymer, with 2462 unique conformers.…”