Addition of the Sulfur Dioxide Group (SO₂), the Oxygen Group (O₂), and the Nitric Oxide Group (NO) to the E-PPR78 Model

Abstract

The E-PPR78 model is a predictive version of the widely used Peng−Robinson equation of state in which the binary interaction parameters are estimated by a group-contribution method. With the 24 groups available before the writing of this paper, such a model could be used to predict fluid phase equilibrium of systems containing hydrocarbons, permanent gases (CO 2 , N 2 , H 2 S, H 2 , CO, He, and Ar), mercaptans, alkenes, and water. During the process of the Carbon dioxide Capture and Storage (CCS), it is often necessary to know thermodynamic properties of mixtures containing carbon dioxide, water, hydrocarbons, and trace gases, such as nitrogen, argon, hydrogen, carbon monoxide, sulfur dioxide, oxygen, or nitric oxide. Basically, except sulfur dioxide, oxygen, and nitric oxide, most components encountered in systems regarding CCS processes could be modeled with the E-PPR78 model. So in order to predict the phase behavior and estimate energetic properties (e.g., enthalpy or heat capacity changes on mixing) of such systems, the applicability range of the E-PPR78 model is extended through the addition of three new groups: "SO 2 ," "O 2 ," and "NO."

Thermodynamic study of binary systems containing sulphur dioxide and nitric oxide: Measurements and modelling

“…pressures against experimental NO mole fractions for vapour phases of the studied systems. New experimental data are compared with those reported by Xu et al[16], and both sets are consistent.VL equilibrium data were obtained using MC molecular simulations performed in the Gibbs NpT ensemble. The studied systems contained in between 1000 and 2000 molecules depending on the vicinity of the critical point of the studied mixture.…”

“…Following our previous studies on binary systems involved in CCS processes [16,32], it was first decided to correlate the available data with the PPR78 model [33,34]. For such a model, exponent s in equation (1) must be set to unity and the activity coefficient model (a E,γ ) is a one-parameter Van Laar expression:…”

“…The precise knowledge of the thermodynamics behaviour for binary mixtures containing: (i) CO 2 and impurities (ii) and impurities with one another, in CCS operation conditions − temperatures ranging from 218 K to 423 K and pressures up to 50 MPa [14], is necessary to make accurate predictions using reactive-transport codes. Recent literature reviews have highlighted a wide disparity in the experimental knowledge for such binary gas mixtures [14,15,16,17]. For instance, binary systems containing CO 2 and oxygen (O 2 ) have been largely studied while there is only scarce information on binary systems containing sulphur dioxide (SO 2 ) and nitric oxide (NO).…”

Fluid-phase-equilibrium prediction of fluorocompound-containing binary systems with the predictive E -PPR78 model

“…In the last ten years, the PPR78 (Predictive 1978, Peng-Robinson equation of state) model, which was originally proposed by Jaubert and co-workers [15], has been shown to be accurate and reliable for the prediction of the phase-equilibrium behavior of mixtures containing hydrocarbons [15][16][17][18], permanent gases [19][20][21][22][23][24][25], sulfur compounds [26][27][28], water [29], esters [30][31][32] and even some refrigerants like the R1234yf and the R1234ze [33]. The PPR78 model has been also successfully applied to phase-envelope prediction of petroleum fluids [34][35][36].…”

Impact of impurities on CO 2 storage in saline aquifers: Modelling of gases solubility in water

“…In E-PPR78, there are two adjustable group interaction parameters (A kl and B kl ), that can be found in the paper of (Xu et al, 2015). As for the GC-PR-CPA EoS, different steps of adjustment have been taken into account.…”