Quinones-Cisneros, Sergio E. ORCID: 0000-0002-2872-5033 and Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 (2012). An efficient algorithm for the calculation of phase envelopes of fluid mixtures. Fluid Phase Equilib., 329. S. 22 - 32. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1879-0224

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Abstract

The criteria of fluid phase equilibrium can be expressed in terms of derivatives of the Helmholtz energy density, which takes component densities (concentrations) as its natural variables. The resulting formulation is very symmetric, avoids shortcomings of other approaches, and leads to a very efficient computer algorithm for the calculation of phase envelopes of multicomponent mixtures. The new algorithm does without inverting the equation of state (calculate the density from pressure and temperature) at each iteration step, and thus achieves a significant acceleration of phase diagram computations with noncubic equations of state. The estimation of initial values for the iteration is reduced to a 1-dimensional search problem even for multicomponent mixtures. (C) 2012 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Quinones-Cisneros, Sergio E.UNSPECIFIEDorcid.org/0000-0002-2872-5033UNSPECIFIED
Deiters, Ulrich K.UNSPECIFIEDorcid.org/0000-0001-7669-5847UNSPECIFIED
URN: urn:nbn:de:hbz:38-482986
DOI: 10.1016/j.fluid.2012.05.023
Journal or Publication Title: Fluid Phase Equilib.
Volume: 329
Page Range: S. 22 - 32
Date: 2012
Publisher: ELSEVIER SCIENCE BV
Place of Publication: AMSTERDAM
ISSN: 1879-0224
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
ISOTHERMAL FLASH PROBLEM; PERTURBATION-THEORY; EQUATION; EQUILIBRIA; STATEMultiple languages
Thermodynamics; Chemistry, Physical; Engineering, ChemicalMultiple languages
URI: http://kups.ub.uni-koeln.de/id/eprint/48298

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