Modeling Phase Equilibrium of H2+n-Alkane and CO2+n-Alkane Binary Mixtures Using a Group Contribution Statistical Association Fluid Theory Equation of State (GC−SAFT−EOS) with akijGroup Contribution Method

2006 ◽  
Vol 45 (20) ◽  
pp. 6803-6810 ◽  
Author(s):  
Chi Le Thi ◽  
Sofiane Tamouza ◽  
J-Philippe Passarello ◽  
Pascal Tobaly ◽  
J-Charles de Hemptinne
Keyword(s):  
Phase Equilibrium ◽  
Equation Of State ◽  
Binary Mixtures ◽  
Group Contribution ◽  
Statistical Association ◽  
Fluid Theory ◽  
Theory Equation ◽  
Statistical Association Fluid Theory

scholarly journals Modelling of Diesel fuel properties through its surrogates using Perturbed-Chain, Statistical Associating Fluid Theory

2018 ◽  
Vol 21 (7) ◽  
pp. 1118-1133 ◽  
Author(s):  
Alvaro Vidal ◽  
Carlos Rodriguez ◽  
Phoevos Koukouvinis ◽  
Manolis Gavaises ◽  
Mark A McHugh
Keyword(s):  
Equation Of State ◽  
Diesel Fuel ◽  
Group Contribution ◽  
Operating Conditions ◽  
Fuel Properties ◽  
Liquid Density ◽  
Theory Approach ◽  
Statistical Associating Fluid Theory ◽  
Diesel Fuels ◽  
Fluid Theory

The Perturbed-Chain, Statistical Associating Fluid Theory equation of state is utilised to model the effect of pressure and temperature on the density, volatility and viscosity of four Diesel surrogates; these calculated properties are then compared to the properties of several Diesel fuels. Perturbed-Chain, Statistical Associating Fluid Theory calculations are performed using different sources for the pure component parameters. One source utilises literature values obtained from fitting vapour pressure and saturated liquid density data or from correlations based on these parameters. The second source utilises a group contribution method based on the chemical structure of each compound. Both modelling methods deliver similar estimations for surrogate density and volatility that are in close agreement with experimental results obtained at ambient pressure. Surrogate viscosity is calculated using the entropy scaling model with a new mixing rule for calculating mixture model parameters. The closest match of the surrogates to Diesel fuel properties provides mean deviations of 1.7% in density, 2.9% in volatility and 8.3% in viscosity. The Perturbed-Chain, Statistical Associating Fluid Theory results are compared to calculations using the Peng–Robinson equation of state; the greater performance of the Perturbed-Chain, Statistical Associating Fluid Theory approach for calculating fluid properties is demonstrated. Finally, an eight-component surrogate, with properties at high pressure and temperature predicted with the group contribution Perturbed-Chain, Statistical Associating Fluid Theory method, yields the best match for Diesel properties with a combined mean absolute deviation of 7.1% from experimental data found in the literature for conditions up to 373°K and 500 MPa. These results demonstrate the predictive capability of a state-of-the-art equation of state for Diesel fuels at extreme engine operating conditions.

Modelling the thermodynamic properties and fluid-phase equilibria of n-perfluoroalkanes and their binary mixtures with the SAFT-γ Mie group contribution equation of state

2020 ◽  
Vol 118 (9-10) ◽  
pp. e1722270
Author(s):  
Pedro Morgado ◽  
Beatriz Colaço ◽  
Vera Santos ◽  
George Jackson ◽  
Eduardo J. M. Filipe
Keyword(s):  
Equation Of State ◽  
Thermodynamic Properties ◽  
Phase Equilibria ◽  
Binary Mixtures ◽  
Fluid Phase ◽  
Group Contribution ◽  
Fluid Phase Equilibria
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