Reducing the amount of PCP–SAFT fitting parameters. 2. Associating components

► Association-energy parameter of PCP-SAFT from the hydrogen-bonding enthalpy given by COSMO–RS. ► Experimental effort estimating PCP–SAFT parameters reduced to three data points. ► Linear correlations of m, mσ3, and mɛ/k prove reasonability of association parameters. ► Reduction of fitting paramete...

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Bibliographic Details
Published in:Fluid phase equilibria 2012-07, Vol.326, p.31-44
Main Authors: Albers, Katja, Heilig, Manfred, Sadowski, Gabriele
Format: Article
Language:English
Subjects:
Associating component
Binary phase equilibrium
Chemistry
Computational fluid dynamics
Correlation
COSMO–RS
Exact sciences and technology
Fittings
Fluid flow
Fluids
General and physical chemistry
Mathematical models
Parameter correlation
PCP–SAFT
Phase equilibria
Strategy
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Summary:► Association-energy parameter of PCP-SAFT from the hydrogen-bonding enthalpy given by COSMO–RS. ► Experimental effort estimating PCP–SAFT parameters reduced to three data points. ► Linear correlations of m, mσ3, and mɛ/k prove reasonability of association parameters. ► Reduction of fitting parameters to one by application of parameter correlations is possible. ► Reliable inter- and extrapolated parameters for pure-component and binary modeling. The pure-component parameters of the Perturbed Chain Polar-Statistical Associating Fluid Theory (PCP–SAFT) equation of state are preferably fitted to experimental data in broad temperature ranges, if available. In this work, an alternative strategy was developed for estimating the two association parameters. Analysis revealed that the association volume can be set to one common value within a homologous series and the association-energy parameter can be obtained using the hydrogen-bonding enthalpy given by the Conductor-like Screening Model for Real Solvents (COSMO–RS). Thus, the number of fitting parameters was reduced from five to three for associating components. Applying the association parameters obtained from COSMO-RS led to linear molar-mass correlations for the remaining parameters. Moreover, these parameter correlations can be used to further reduce the experimental effort of parameter estimation. Application to the modeling of pure-component properties and binary phase equilibria leads to convincing modeling results.
ISSN:0378-3812
1879-0224
DOI:10.1016/j.fluid.2012.04.014