Parameter estimation in reactive systems subject to sufficient criteria for thermodynamic stability

• Published in: Chemical engineering science Vol. 197; pp. 420 - 431
• Main Authors: Glass, Moll, Mitsos, Alexander
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 06.04.2019
• Subjects: (e)NRTL; (electrolyte) non-random two-liquid; (G)SIP; (generalized) semi-infinite program; (R)TPC; (reactive) tangent plane criterion; (V)LLE; (vapor-)liquid-liquid equilibrium; bilevel program; BLP; CEOS; Chemical equilibrium constant; cubic equation of state; Data regression; equality constraint; Extent-of-reaction; Gibbs free energy; ionic liquid; Karush-Kuhn-Tucker; KKT; LBD; LBP; least-square errors function; LICQ; linear independence constraint qualification; LLP; lower bound; lower-bounding problem; lower-level problem; mathematical program with equilibrium constraints; MINLP; mixed-integer nonlinear program; MPEC; NLP; nonlinear program; PDH; Pitzer-Debye-Hückel; Reactive tangent plane; UBD; UNIFAC; Universal Quasichemical Functional Group Activity Coefficients; upper bound; Pitzer-Debye-Hückel; (generalized) semi-infinite program; Reactive tangent plane; bilevel program; lower-bounding problem; least-square errors function; (electrolyte) non-random two-liquid; Data regression; Extent-of-reaction; cubic equation of state; lower-level problem; Gibbs free energy; equality constraint; upper bound; lower bound; mathematical program with equilibrium constraints; Karush-Kuhn-Tucker; ionic liquid; (vapor-)liquid-liquid equilibrium; nonlinear program; mixed-integer nonlinear program; (reactive) tangent plane criterion; Chemical equilibrium constant; linear independence constraint qualification; Universal Quasichemical Functional Group Activity Coefficients

[Display omitted] •Regression subject to chemical equilibrium constant leads to wrong parameter values.•Wrong parameter values cause erroneous equilibrium conversion in process simulation.•We propose bilevel program for regression that leads to correct parameter values.•Illustrative single-phase dim...