A new formulation of the predictive NRTL-PR model in terms of k(ij) mixing rules. Extension of the group contributions for the modeling of hydrocarbons in the presence of associating compounds

作者：Escandell Joan; Neau Evelyne^*; Nicolas Christophe

来源：Fluid Phase Equilibria, 2011, 301(1): 80-97.

DOI：10.1016/j.fluid.2010.11.009

• Equation of state
• Group contribution method
• Vapor-liquid and liquid-liquid equilibria
• Enthalpy of mixing

A generalized NRTL model was previously proposed for the modeling of non ideal systems and was extended to the prediction of phase equilibria under pressure according to the cubic NRTL-PR EoS. In this work, the model is reformulated with a predictive k(ij) temperature and composition dependent mixing rule and new interaction parameters are proposed between permanent gases, ethane and nitrogen with hydrocarbons, ethane with water and ethylene glycol. Results obtained for excess enthalpies, liquid-vapor and liquid-liquid equilibria are compared with those provided by the literature models, such as VTPR, PPR78, CPA and SRKm. A wide variety of mixtures formed by very asymmetric compounds, such as hydrocarbons, water and ethylene glycols are considered and special attention is paid to the evolution of k(ij) with respect to mole fractions and temperature.

• 出版日期2011-2-15