Universität zu Köln

Deiters, Ulrich K. ORCID: 0000-0001-7669-5847 and Bell, Ian H. (2020). Calculation of Critical Curves of Fluid Mixtures through Solution of Differential Equations. Ind. Eng. Chem. Res., 59 (42). S. 19062 - 19077. WASHINGTON: AMER CHEMICAL SOC. ISSN 0888-5885

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Abstract

A novel, particularly robust method for the calculation of critical curves of fluid mixtures is proposed that makes use of differential equations representing the critical conditions (isochoric thermodynamics formalism). These differential equations are integrated with adaptive numerical integration methods, thus avoiding the convergence problems that so often afflict methods using algebraic equations. The novel method can be used with all Helmholtz energy-explicit equations of state, including models that can return unphysical results when applied to thermodynamic states within a two-phase region, for example, the GERG equations of state. In combination with the parametric marching technique, the new approach is able to follow critical curves of arbitrary shape. The Supporting Information provides an implementation of this approach for the GERG-2008 and Peng-Robinson models in the Python language.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Deiters, Ulrich K. UNSPECIFIED orcid.org/0000-0001-7669-5847 UNSPECIFIED Bell, Ian H. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-314481
DOI:	10.1021/acs.iecr.0c03667
Journal or Publication Title:	Ind. Eng. Chem. Res.
Volume:	59
Number:	42
Page Range:	S. 19062 - 19077
Date:	2020
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	0888-5885
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Physical Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language PHASE-EQUILIBRIA; CRITICAL LINES; BINARY-MIXTURES; CRITICAL-POINTS; HIGH-PRESSURES; LIQUID-LIQUID; TEMPERATURES; DIAGRAMS; BEHAVIOR; GAS Multiple languages Engineering, Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/31448