Addition of the Hydrogen Sulfide Group to the PPR78 Model (Predictive 1978, Peng–Robinson Equation of State with Temperature Dependent k_ij Calculated through a Group Contribution Method)

Abstract

In 2004, we started to develop the PPR78 model which is 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. In our previous papers, 13 groups were defined: CH 3 , CH 2 , CH, C, CH 4 (methane), C 2 H 6 (ethane), CH aro , C aro , C fused_aromatic_rings , CH 2,cyclic , CH cyclic or C cyclic , CO 2 , and N 2 . It was thus possible to estimate the k ij for any mixture containing alkanes, aromatics, naphthenes, carbon dioxide, and nitrogen whatever the temperature. In this study, the PPR78 model is extended to systems containing hydrogen sulfide. To do so, the group H 2 S was added. From a general overview on the results obtained from the whole constituted experimental data bank, one can see that the PPR78 model is able to quite accurately predict the behavior of the systems containing H 2 S.

Phase equilibrium data for the hydrogen sulphide + methane system at temperatures from 186 to 313 K and pressures up to about 14 MPa

“…Moreover we have used the PPR78 predictive model form Privat et al [12]. The prediction is very good and so confirms the high quality of the data.…”

“…Symbols = experimental data. Table 2: Critical parameters and acentric factors for hydrogen sulphide and methane [12] from DIPPR database For pressure lower than 10 MPa, u(P, k=2) = 0.0025 MPa and for pressure greater than 10…”

Relationship between the binary interaction parameters (kij) of the Peng–Robinson and those of the Soave–Redlich–Kwong equations of state: Application to the definition of the PR2SRK model

“…In addition, using the previously mentioned mathematical equation relating k PR ij and k SRK ij , the PPR78 model [3][4][5][6][7][8][9][10][11][12][13][14][15][16] which may be seen as a group contribution method for the estimation of the temperature-dependent BIPs of the widely spread PR-EoS, was used to generate k ij for the SRK EoS. It is shown how the group interaction parameters initially determined for the PR-EoS [3][4][5][6][7][8][9] can be simply used to predict the temperature-dependent BIPs for the SRK EoS.…”

The thermodynamics of alcohols-hydrocarbons mixtures

“…The group-contribution (GC) approach is a relatively recent concept [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] which originally aimed at predicting the physical properties of pure molecules starting from their chemical structures. The application of the GC concept to mixtures is actually an extension of the GC concept for single molecules [3,18].…”