Addition of the sulfhydryl group (–SH) to the PPR78 model (predictive 1978, Peng–Robinson EOS with temperature dependent kij calculated through a group contribution method)

Abstract

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). This model was called PPR78 (predictive 1978, Peng–Robinson EOS) because it 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. In our previous papers, 14 groups were defined: CH 3, CH 2, CH, C, CH 4 (methane), C 2H 6 (ethane), CH aro, C aro, C fused aromatic rings, CH 2,cyclic, CH cyclic C cyclic, CO 2, N 2, and H 2S. It was thus possible to estimate the k ij for any mixture containing alkanes, aromatics, naphthenes, CO 2, N 2, and H 2S whatever the temperature. In this study, the PPR78 model is extended to systems containing thiols (also called mercaptans). To do so, the sulfhydryl group: –SH was added.