Record number :
1984975
Title of article :
Prediction of thermodynamic properties of heavy hydrocarbons by Monte Carlo simulation
Author/Authors :
Ahunbay، نويسنده , , M. Goktug and Kranias، نويسنده , , Spyridon and Lachet، نويسنده , , Véronique and Ungerer، نويسنده , , Philippe، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Pages :
9
From page :
311
To page :
319
Abstract :
In this study, Monte Carlo simulation techniques based on the anisotropic united atom (AUA) potential have been used to predict thermodynamic properties, comprising saturation pressures, vaporization enthalpies and liquid densities, at different temperatures for several isoalkanes (2,3-dimethylpentane, 2,4-dimethylpentane), alkylbenzenes (propylbenzene and hexylbenzene), alkyl-substituted cycloalkanes (propylcyclohexane and propylcyclopentane), polycyclic alkanes (trans-decalin), and naphtenoaromatics (tetralin and indan), representing gasoil range fractions of hydrocarbons. This variety of hydrocarbons with different molecular structures served to demonstrate the transferability of the AUA potential parameters. For this purpose, two types of Monte Carlo algorithm were used: the Gibbs ensemble algorithm to predict equilibrium properties at high temperatures, and the NPT algorithm followed by the thermodynamic integration to extend the prediction to lower temperatures. Techniques increasing the efficiency of the algorithms such as configuration bias, reservoir bias, and parallel tempering were also implemented in the algorithms. Based on available experimental information, good predictions of equilibrium properties were obtained for all the hydrocarbon families studied, and small differences between isomers were represented with a good accuracy.
Keywords :
Liquid density , Enthalpy of vaporization , Anisotropic united atom , vapor pressure
Journal title :
Fluid Phase Equilibria
Serial Year :
2005
Link To Document :
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