Bilevel Optimization Algorithm for Rigorous & Robust Parameter Estimation in Thermodynamics (BOARPET) is a software package for the estimation of parameters in excess Gibbs free energy models for nonideal interaction of chemical species. The parameter estimation is formulated as a bilevel optimization problem and is solved as a series of nonlinear programs. The subproblems are solved by third-party code.
BOARPET implements the methods published in:
- M. Glass, M. Aigner, J. Viell, A. Jupke, A. Mitsos Liquid-liquid equilibrium of 2-methyltetrahydrofuran/water over wide temperature range: Measurements and rigorous regression. Fluid Phase Equilibria, 433:212-225. 2017
- A. Mitsos, G. M. Bollas, and P. I. Barton. Bilevel Optimization Formulation for Parameter Estimation in Liquid-Liquid Phase Equilibrium Problems. Chemical Engineering Science, 64(3):548-559. 2009.
- G. M. Bollas, P. I. Barton, and A. Mitsos. Bilevel Optimization Formulation for Parameter Estimation in Vapor-Liquid(-Liquid) Phase Equilibrium Problems. Chemical Engineering Science, 64(8):1768-1783. 2009.
- A. Mitsos, G. M. Bollas, and P. I. Barton. Model and Parameter Identification in Phase Equilibria. In J. Jezowksi and J. Thullie (Editors), 19th European Symposium on Computer Aided Chemical Engineering, pages 597-601. Elsevier, ESCAPE 19, Cracow, Poland, 14th June-17th June. 2009.
We are currently extending the methodology of parameter estimation to more complex cases.Together with industrial partners, we have developed an interface of BOARPET as plugin to the well-known DECHEMA package DPP.
Moreover, we have extended the theory to
-Cubic equations of state: M.Glass, H. Djelassi, A. Mitsos.
Parameter estimation for cubic equations of state models subject to sufficient criteria for thermodynamic stability. Chemical Engineering Science,192:981-992. 2018.
using also the criterion in M. Glass, A. Mitsos Thermodynamic analysis of formulations to discriminate multiple roots of cubic equations of state in process models. Computer & Chemical Engineering 106:407-420.2017
-Reactive and electrolyte systems: M. Glass, A. Mitsos. Parameter estimation in reactive systems subject to sufficient criteria for thermodynamic stability. Chemical Engineering Science. 2018.
We have a stand-alone version. If you are interested in using this software please feel free to contact us.