Extension of the PPR78 model (Predictive 1978, Peng–Robinson EOS with temperature dependent k_ij calculated through a group contribution method) to systems containing naphtenic compounds

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• 作者：Sté ; phane Vitu ; Jean-Noë ; l Jaubert and Fabrice Mutelet
• 关键词：Equation of state ; Vapor– ; liquid equilibrium ; Predictive model ; Binary interaction parameters ; Critical locus
• 刊名：Fluid Phase Equilibria
• 出版年：2006
• 出版时间：10 May 2006
• 年：2006
• 卷：243
• 期：1-2
• 页码：9-28
• 全文大小：1240 K

文摘

In 2004, we started to develop a group contribution method aimed at estimating the temperature dependent binary interaction parameters (k_ij(T)) for the widely used Peng–Robinson equation of state (EOS). In this approach, the k_ij between two components i and j is a function of temperature (T) and of the pure component critical temperatures (T_c,i and T_c,j), critical pressures (P_c,i and P_c,j) and acentric factors (ω_i, ω_j). Because our model relies on the Peng–Robinson EOS as published by Peng and Robinson in 1978 and because the addition of a group contribution method to estimate the k_ij makes it predictive, this model was called PPR78 (predictive 1978, Peng–Robinson EOS). In our previous papers eight groups were defined: CH₃, CH₂, CH, C, CH₄ (methane), C₂H₆ (ethane), CH_aro and C_aro. It was thus possible to estimate the k_ij for any mixture containing alkanes and aromatics whatever the temperature. In this study, the PPR78 model is extended to systems containing naphtenic (cyclic hydrocarbons) compounds. To do so, two new groups were added: CH_2,cyclic and CH_cyclic = C_cyclic.