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The recently introduced F–SAC (Functional–Segment Activity Coefficient) model combines the group contribution idea with a COSMO-RS surface contacting theory. This model has a reduced dependency on binary interaction parameters when compared to classical UNIFAC type models and improved accuracy when…
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Extractive distillation processes with N-formylmorpholine (NFM) are used industrially to separate benzene from six carbon non-aromatics. In the process studied in this work, the stream of interest consists of nearly 20 different hydrocarbons. A new set of NRTL parameters was…
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In this paper, the F-SAC model was extended in order to better represent the mutual solubility of hydrocarbons (alkanes, cycloalkanes, alkenes, cycloalkenes and aromatics) in water. Aqueous mixtures of hydrocarbons exhibit an extremely non-ideal behavior, resulting in very low solubilities….
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In this work, the recently proposed Functional-Segment Activity Coefficient (F-SAC) model is revised and extended in order to simultaneously represent infinite dilution activity coefficient (IDAC), vapor–liquid (VLE), and liquid–liquid (LLE) equilibrium data. For this investigation, systems involving aromatics, alkanes, cycloalkanes,…
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Currently, the most successful predictive models for activity coefficients are those based on functional groups such as UNIFAC. However, in cases involving molecules with several functional groups or when functional groups appear in an unusual way, COSMO-SAC can provide better…
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In this work, the new methodology for parameter estimation using less experimental data proposed in Staudt et al. (2013) is extended to be used with the GAB model. In addition, a modification in the Arrhenius form for temperature dependency of the energetic…
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In this work, the recently proposed Functional-Segment Activity Coefficient (F-SAC) model (Ind. Eng. Chem. Res., DOI: 10.1021/ie400170a) is extended for mixtures where hydrogen bonds (HB) can form. The F-SAC model is based on the concept of functional groups with the…
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At present, at least for engineering purposes, the most successful predictive models for activity coefficients are those based on functional groups such as UNIFAC and its variants. While these models require large amounts of experimental data, the ones based on…
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Currently, the most successful predictive models for activity coefficients are those based on functional groups such as UNIFAC. In contrast, these models require a large amount of experimental data for the determination of their parameter matrix. A more recent alternative…
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The extension of the applicability of cubic equations of state (EoS) with Gibbs excess models to the prediction of high-pressure/high-temperature vapor–liquid equilibria of polar and/or asymmetric is well known. Despite the success of this category of mixing rules (EoS/GE), the…
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