Abstract
Reliable estimation of kinetic parameters in chemical systems comprising both slow and rapid reaction steps and rapidly reacting intermediate species is a difficult differential-algebraic problem. Consequently, any conventional approach easily leads to serious convergence and stability problems during the parameter estimation. A robust method is proposed to surmount this dilemma: the system of ordinary differential equations and nonlinear algebraic equations is converted to ordinary differential equations, which are solved in-situ during the parameter estimation. The approach was illustrated with two generic examples and an example from green chemistry: synthesis of dimethyl carbonate from carbon dioxide and methanol.
Original language | English |
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Article number | 1552 |
Number of pages | 16 |
Journal | Processes |
Volume | 8 |
Issue number | 12 |
DOIs | |
Publication status | Published - 27 Nov 2020 |
MoE publication type | A1 Journal article-refereed |
Keywords
- Dimethyl carbonate
- Kinetics
- Robust parameter estimation
- Slow and rapid reactions