Universität zu Köln

Bell, Ian H. and Deiters, Ulrich K. (2021). Superancillary Equations for Cubic Equations of State. Ind. Eng. Chem. Res., 60 (27). S. 9983 - 9992. WASHINGTON: AMER CHEMICAL SOC. ISSN 0888-5885

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Abstract

Calculation of thermodynamic phase equilibrium is error-prone and can fail both near the critical point and at very low temperatures because of the limited precision available in double precision arithmetic. Most importantly, these calculations frequently represent a computational bottleneck. In this work, we extend the superancillary equation approach developed for reference multi-parameter equations of state to classical cubic equations of state (van der Waals, Redlich-Kwong-Soave, Peng-Robinson). Iterative calculations in double precision are replaced by noniterative evaluation of prebuilt Chebyshev expansions constructed with extended precision arithmetic. Exact solutions for the equation of state constants are given. The Chebyshev expansions are shown to reproduce the equation of state values to within nearly double precision (aside from in the very near vicinity of the critical point) and are more than 40 times faster to evaluate than the VLE calculations from the fastest computational library. In this way we further expand the domains in which iterative calculations for pure fluid phase equilibria may be rendered obsolete. A C++ header implementing these expansions (and with no external dependencies) is provided as deposited data.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Bell, Ian H. UNSPECIFIED UNSPECIFIED UNSPECIFIED Deiters, Ulrich K. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-572941
DOI:	10.1021/acs.iecr.1c00847
Journal or Publication Title:	Ind. Eng. Chem. Res.
Volume:	60
Number:	27
Page Range:	S. 9983 - 9992
Date:	2021
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	0888-5885
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language VOLUME TRANSLATION; PURE COMPOUNDS; PREDICTION; PARAMETERS; FLUIDS Multiple languages Engineering, Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/57294