A priori predictions of critical loci from the combined use of PRSV equation of state and the COSMO-SAC model through the MHV1 mixing rule

作者：Tai, Yi-Shu; Hsieh, Meng-Ting; Lee, Ming-Tsung; Wong, David Shan-Hill; Lin, Shiang-Tai^*

来源：Fluid Phase Equilibria, 2011, 308(1-2): 25-34.

DOI：10.1016/j.fluid.2011.06.004

• Critical phenomena
• Equations of state
• Mixing rules
• Excess free energy
• COSMO-SAC

In this study we examine the prediction of critical points in fluid mixtures from the Stryjek-Vera version of the Peng-Robinson equation of state (PRSV EOS) combined with the COSMO-SAC liquid activity coefficient model (LM) through the modified first order Huron-Vidal (MHV1) mixing rule. This approach requires input of only pure component properties, such as the critical properties and acentric factor. No binary interaction parameter or experimental data on vapor-liquid or liquid-liquid equilibrium is needed. Six different types of binary mixtures are studied, including alkane/alkane, ketone/alkane, alkanol/alkane, alkanol/aromatic, alkanol/alkanol, and water/alkane mixtures. In general, the predicted critical loci are in semi-quantitative to quantitative agreement with experiments. The mean absolute relative errors are found to be 2.99% for critical temperature and 11.22% for critical pressure. Therefore, this approach (PRSV + MHV1 + COSMOSAC) could provide reasonable a priori predictions of critical loci without the use of any experimental data of the mixture.

• 出版日期2011-9-25
• 单位清华大学