Use of a non additive GC-PPC-SAFT equation of state to model hydrogen solubility in oxygenated organic compounds

作者：Thi Kim Hoang Trinh; Passarello Jean Philippe^*; de Hemptinne Jean Charles; Lugo Rafael

来源：Fluid Phase Equilibria, 2016, 429: 177-195.

DOI：10.1016/j.fluid.2016.08.003

• PC-SAFT
• Group contribution method
• Hydrogen
• Oxygenated compound
• Non-additive

The equation of state based on the Group Contribution - Polar Perturbed Chain - Statistical Associating Fluid Theory (GC-PPC-SAFT), which is PC-SAFT combined with the group contribution proposed by Tamouza et al., Fluid Phase Equilib. 2004; 222-223:67-76 and a polar term developed by NguyenHuynh et al., Fluid Phase Equilib. 2008; 264 (1-2):62-75, is employed here to model the solubility of hydrogen in oxygenated compounds mixtures such as alcohols, ethers, diols, aldehydes. Our analysis shows that in such systems, the gas solubility may be driven by available volume effects. For this reason, a modified version of this equation of state taking into account non-additive segment diameters, is used in this work.
Systematic tests are performed on binary mixtures and a predictive scheme is proposed. A correlation based on the group contribution method is also suggested as a predictive way to determine the non additive parameter (1(ij)). Correlations and predictions are qualitatively and quantitatively satisfactory. The deviations are within the experimental uncertainty (similar to 10%).

• 出版日期2016-12-15