Prediction of thermodynamic derivative properties of pure fluids through the soft-SAFT equation of state

Fèlix Llovell, Lourdes F. Vega

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We present in this work the application of the soft-SAFT equation of state (EoS) to the calculation of some main derivative properties, including heat capacities, reduced bulk modulus, Joule-Thomson coefficient, and speed of sound. Calculations have been performed analytically through the derivation of a primary thermodynamic potential function. The application to the n-alkanes, n-alkenes, and 1-alkanols families has been done in a semipredictive manner, with the molecular parameters of the equation obtained from previous fitting to vapor-liquid equilibrium data of the same compounds. The equation is able to capture the typical extrema isothermal derivative properties exhibit with respect to density, providing quantitative agreement with experimental (or correlation) data in some cases. Results in the vicinity of the critical point are improved by adding a crossover treatment to take into account the long-range fluctuations present in this region. By taking advantage of the molecular nature of the equation, we have been able to separate and quantify the different contributions (reference fluid, chain, and association) to the total derivative properties. The association plays a predominant role in energetic properties, such as the heat capacities, while there is a competition between association and chain length as the chain length of the compound increases for volumetric properties, such as the isothermal compressibility. These results act in favor of the molecular-based equations, like soft-SAFT, as predictive tools for several applications.

Original languageBritish English
Pages (from-to)11427-11437
Number of pages11
JournalJournal of Physical Chemistry B
Issue number23
StatePublished - 15 Jun 2006


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