Modeling the solubility and volumetric properties of H2 and heavy hydrocarbons using the simplified PC-SAFT

The solubility and volumetric properties of H2 and heavy hydrocarbons are important to the design of many chemical processes. In this paper, a simplified Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) is chosen to model the solubility and volumetric properties of H2/heavy alkanes and H2/bitumen mixtures. The number of reduced density roots given by the simplified PC-SAFT is discussed and a robust procedure is employed to solve for the root with the lowest Gibbs free energy. The development of new H2 parameters and the kij correlation of H2-heavy alkane pairs for the simplified PC-SAFT is completed using extensive experimental data. The new parameters are applied with a developed bitumen characterization method to predict H2 solubility in Athabasca Bitumen. The average absolute deviations (AADs) between the measured solubility data and the modeling results are within 0.57% for the five H2/heavy alkane systems and 0.69% for the H2/Athabasca bitumen systems. Finally, the density, thermal expansion coefficient, and compressibility of the systems are predicted over wide ranges of temperature and pressure.