Efficient Solution of the Association Term Equations in the Statistical Associating Fluid Theory Equation of State

This paper proposes a hybrid successive substitution/modified Newton method for the solution of the nonlinear equations describing association effects in the SAFT equation of state. Extensive computational experiments are reported to show that the proposed method performs efficiently and reliably ov...

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Bibliographic Details
Published inIndustrial & engineering chemistry research Vol. 45; no. 17; pp. 6056 - 6062
Main Authors Kakalis, Nikolaos M. P, Kakhu, Anthony I, Pantelides, Constantinos C
Format Journal Article
LanguageEnglish
Published Washington, DC American Chemical Society 16.08.2006
Subjects
Applied sciences
Chemical engineering
Chemical thermodynamics
Chemistry
Exact sciences and technology
General and physical chemistry
General. Theory
Thermodynamic properties
Equations of state
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Summary:This paper proposes a hybrid successive substitution/modified Newton method for the solution of the nonlinear equations describing association effects in the SAFT equation of state. Extensive computational experiments are reported to show that the proposed method performs efficiently and reliably over wide ranges of conditions for multicomponent systems involving up to 57 distinct types of association sites.
Bibliography:istex:F0CA1E01077BB18D1FA7D735A424CB8D6C68DD45
ark:/67375/TPS-9WZQGFC2-V
ISSN:0888-5885
1520-5045
DOI:10.1021/ie051417m