화학공학소재연구정보센터
Fluid Phase Equilibria, Vol.425, 169-176, 2016
Modeling the solubility and volumetric properties of H-2 and heavy hydrocarbons using the simplified PC-SAFT
The solubility and volumetric properties of H-2 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 H-2/heavy alkanes and H-2/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 H-2 parameters and the correlation of H-2-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 H-2 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 H-2/heavy alkane systems and 0.69% for the H-2/Athabasca bitumen systems. Finally, the density, thermal expansion coefficient, and compressibility of the systems are predicted over wide ranges of temperature and pressure. (C) 2016 Elsevier B.V. All rights reserved.