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:
- 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.
- 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 are developing BOARPET as stand-alone tool and plugin to existing thermodynamic tools.
An online-tutorial provided by DECHEMA can be found here.
If you are interested in using this software please feel free to contact us.