Prediction of CO2 Solubility in Oligomers

We have used a combination of ab initio quantum mechanics and semi-empirical statistical mechanics to predict the solubility of CO2 in different oligomers. The goal of this work is to identify the important features that control solubility of CO2 in oligomers in order to design better materials for CO2 capture. Turbomole and COSMOtherm packages were employed to perform ab initio calculations and statistical thermodynamic calculations, respectively. We have modeled the vapor liquid equilibrium of CO2 and several CO2-philic oligomers, including polyethylene glycol dimethylether (PEGDME), poly(propyleneglycol) dimethylether (PPGDME), poly(dimethylsiloxane) (PDMS), and perfluoropolyether (PFPE). We find that the PPGDME has the highest solubility of CO2. Our theoretical data for the four oligomers are in good agreement with experiments, as shown for PFPE in Figure 1.