Development of a computational tool for the transient kinetics of complex chemical heterogeneous reaction systems

We present a program for the modelling of the transient of complex heterogeneous chemical reaction systems. The philosophy of the program is based on the formulation of a generic model for heterogeneous reactions derived from a phenomenological description of the system, where all the reaction steps should be detailed., the challenge of dealing with the complexity of the model thus generated is addressed by the robustness of the numerical tools employed for its simulation and parameter estimation. The package is able to obtain a fit even for complex models. This fact justifies a meaningful discussion on the usual philosophy of model analysis which consists of steps of reduction and discrimination. The possible issues are illustrated with a study on the hydrogenation of acetophenone over Rhodium catalyst.