A robust method for the estimation of kinetic parameters for systems including slow and rapid reactions—from differential-algebraic model to differential model

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.