Title: Reliable computation of phase stability and equilibrium using interval methods

Authors: Mark A. Stadtherr, Gang Xu, Gabriela I. Burgos-Solorzano, William D. Haynes

Addresses: Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA. ' Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA; Invensys/SimSci-Esscor, 26561 Rancho Parkway South, Suite 100, Lake Forest, CA 92630, USA. ' Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA; DuPont Titanium Technologies, Km. 14.5 Carretera Tampico-Mante, Altamira, Tamaulipas 89600 Mexico. ' Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA; SAIC–Naval Research Laboratory, 4555 Overlook Drive S.E., Washington, DC 20375, USA

Abstract: The reliable calculation of phase equilibrium is a critical issue in the simulation, optimisation and design of a wide variety of industrial processes, especially those involving separation operations such as distillation and extraction. However, even when accurate models of the necessary thermodynamic properties are available, it is often very difficult to actually solve the phase equilibrium problem reliably. In this paper, we will discuss a deterministic method, based on interval analysis, that provides a mathematical and computational guarantee that the phase equilibrium problem has been correctly solved. Recent results using such an approach are highlighted, and cases are considered in which published computational results are shown to be incorrect.

Keywords: phase equilibrium; phase stability; interval analysis; global optimisation; reliability.

DOI: 10.1504/IJRS.2007.016260

International Journal of Reliability and Safety, 2007 Vol.1 No.4, pp.465 - 488

Available online: 13 Dec 2007 *

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