Dynamic modeling of aqueous electrolyte systems in Modelica

Modeling transient aqueous electrolyte systems is increasingly gaining attention for designing and optimizing processes where the equilibrium composition becomes relevant. This work revisits appropriate formulations to cope with embedding equilibrium conditions in transient systems. We follow the eq...

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Vydáno v:Computers & chemical engineering Ročník 166; s. 107968
Hlavní autoři: Bremen, Andreas M., Ebeling, Katharina M., Schulte, Victor, Pavšek, Jan, Mitsos, Alexander
Médium: Journal Article
Jazyk:angličtina
Vydáno: Elsevier Ltd 01.10.2022
Témata:
Chemical equilibrium
Dynamic modeling
Electrolyte thermodynamics
Modelica
Chemical equilibrium
Modelica
Electrolyte thermodynamics
Dynamic modeling
ISSN:0098-1354
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Shrnutí:Modeling transient aqueous electrolyte systems is increasingly gaining attention for designing and optimizing processes where the equilibrium composition becomes relevant. This work revisits appropriate formulations to cope with embedding equilibrium conditions in transient systems. We follow the equation-oriented approach of writing balance equations in terms of reaction invariants and replacing the embedded Gibbs free energy minimization problem with a reformulation of the Karush–Kuhn–Tucker conditions to yield a system of differential–algebraic equations. We provide the open-source Modelica package ElectrolyteMedia for the modeling of transient aqueous electrolyte systems under consideration of chemical equilibrium in combination with detailed thermodynamic model equations for gas, liquid, and solid phases. With tailored initialization algorithms, we can integrate customized models using numerical solvers provided by a Modelica simulation environment, e.g., Dymola. We show simulation results of multiple case studies ranging from the simulation of titration experiments to complex unit models. [Display omitted] •We revisit approaches to impose minimum Gibbs free energy in transient systems.•We model dynamic aqueous electrolyte systems with embedded equilibrium conditions.•We initialize aqueous electrolyte models based on a Newton solver.•We provide a modeling framework for aqueous electrolyte systems in Modelica.•The equation-oriented approach is advantageous for small-scale systems.
ISSN:0098-1354
DOI:10.1016/j.compchemeng.2022.107968