Modeling Liquid–Liquid and Liquid–Vapor Equilibria of Binary Systems Containing Water with an Alkane, an Aromatic Hydrocarbon, an Alcohol or a Gas (Methane, Ethane, CO2or H2S), Using Group Contribution Polar Perturbed-Chain Statistical Associating Fluid Theory

2011 ◽  
Vol 50 (12) ◽  
pp. 7467-7483 ◽  
Author(s):  
Dong Nguyen-Huynh ◽  
Jean-Charles de Hemptinne ◽  
Rafael Lugo ◽  
Jean-Philippe Passarello ◽  
Pascal Tobaly
Keyword(s):  
Aromatic Hydrocarbon ◽  
Binary Systems ◽  
Group Contribution ◽  
Statistical Associating Fluid Theory ◽  
Fluid Theory ◽  
Liquid Vapor

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.

scholarly journals Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

2014 ◽  
Vol 140 (5) ◽  
pp. 054107 ◽  
Author(s):  
Vasileios Papaioannou ◽  
Thomas Lafitte ◽  
Carlos Avendaño ◽  
Claire S. Adjiman ◽  
George Jackson ◽  
...  
Keyword(s):  
Group Contribution ◽  
Statistical Associating Fluid Theory ◽  
Fluid Theory ◽  
Heteronuclear Molecules
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