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A PC‐SAFT model for heavy hydrocarbon thermodynamics in downstream separation processes
Author(s) -
Marshall Bennett D.,
Vella Joseph R.,
Greene Jennifer,
Kozuch Daniel J.
Publication year - 2020
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.16997
Subject(s) - fraction (chemistry) , chemical polarity , equation of state , thermodynamics , hydrocarbon mixtures , chemistry , boiling point , polar , work (physics) , mass fraction , component (thermodynamics) , boiling , phase (matter) , hydrocarbon , molecule , chromatography , physics , organic chemistry , astronomy
The Advanced Petroleum Parameterization Scheme (TAPPS) provides a very accurate method to determine pure component petroleum fraction model parameters for the polar PC‐SAFT equation of state. In this work we extend the TAPPS/PC‐SAFT petroleum thermodynamics methodology to vacuum residuum (VR) ranged molecules. The challenge for these heavy species is twofold: first, the normal boiling point ceases to be a sensible descriptor of molecular size; and second, the phase behavior of interest in downstream processing is liquid–liquid equilibria (LLE). We develop new parameter models for both unary and binary polar PC‐SAFT parameters for VR ranged molecules. In addition to PC‐SAFT parameters, we also develop a scheme to redefine a detailed model of composition to a number of pseudo‐components manageable in a process simulator (~10 2 ) using a lumping scheme based on the fraction of aromatic carbon and molecular weight. We demonstrate that this methodology allows for the accurate description of VR/paraffin LLE.