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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| Vydané v: | Computers & chemical engineering Ročník 166; s. 107968 |
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| Médium: | Journal Article |
| Jazyk: | English |
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Elsevier Ltd
01.10.2022
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| ISSN: | 0098-1354 |
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| Abstract | 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.
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•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. |
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| AbstractList | 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. |
| ArticleNumber | 107968 |
| Author | Ebeling, Katharina M. Schulte, Victor Mitsos, Alexander Pavšek, Jan Bremen, Andreas M. |
| Author_xml | – sequence: 1 givenname: Andreas M. surname: Bremen fullname: Bremen, Andreas M. organization: Process Systems Engineering (AVT.SVT), RWTH Aachen University, 52074 Aachen, Germany – sequence: 2 givenname: Katharina M. orcidid: 0000-0001-8837-0185 surname: Ebeling fullname: Ebeling, Katharina M. organization: Process Systems Engineering (AVT.SVT), RWTH Aachen University, 52074 Aachen, Germany – sequence: 3 givenname: Victor surname: Schulte fullname: Schulte, Victor organization: Process Systems Engineering (AVT.SVT), RWTH Aachen University, 52074 Aachen, Germany – sequence: 4 givenname: Jan surname: Pavšek fullname: Pavšek, Jan organization: Process Systems Engineering (AVT.SVT), RWTH Aachen University, 52074 Aachen, Germany – sequence: 5 givenname: Alexander orcidid: 0000-0003-0335-6566 surname: Mitsos fullname: Mitsos, Alexander email: amitsos@alum.mit.edu organization: Process Systems Engineering (AVT.SVT), RWTH Aachen University, 52074 Aachen, Germany |
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