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Inverse chemical equilibrium problems: General formulation and algorithm

descriptionPublicationkeyboard_double_arrow_right Article , Journal 01 Apr 2022Embargo end date: 28 Apr 2022 Switzerland, Switzerland Publisher:Elsevier BVJournal:Chemical Engineering Science, volume 252, page 117,162 (issn: 0009-2509,

Authors: Leal, Allan M. M.; Smith, William R.;

doi: 10.1016/j.ces.2021.117162 , 10.3929/ethz-b-000528799

Inverse chemical equilibrium problems: General formulation and algorithm

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Abstract

In a forward chemical equilibrium problem (FCEP), the state of minimum Gibbs energy for a chemical system is sought, in which temperature, pressure, elemental amounts, and thermodynamic model parameters are prescribed. We herein present a mathematical framework for characterizing and solving inverse chemical equilibrium problems (ICEP), a class of problems for which one or more of those prescribed conditions in a FCEP are unknown in advance. In an ICEP, complementary conditions must be imposed, which are referred to here as equilibrium constraints. Examples of ICEPs include those in which a certain property is known at equilibrium (e.g., volume is specified instead of pressure; enthalpy is specified instead of temperature; pH is specified instead of the amount of element H). The equilibrium constraints may also be specified by equations that govern the relationship between several equilibrium properties (e.g., the equations relating temperature, pressure, density, energy, and velocity of the gases produced during the detonation of an explosive).

Chemical Engineering Science, 252

ISSN:0009-2509

Countries

Switzerland, Switzerland

Related Organizations

ETH Zurich
Switzerland
Department of Earth Sciences
Russian Federation
University of Guelph
Canada

Keywords

Chemical equilibrium; Gibbs energy minimization; Equilibrium constraints; Inverse chemical equilibrium problem, Inverse chemical equilibrium problem, Gibbs energy minimization, Chemical equilibrium, Equilibrium constraints

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