Dynamic Data Reconciliation, Parameter Estimation, and Multi-Scale, Multi-Physics Modeling of the Microwave-Assisted Methane Dehydroaromatization Process

In this paper, dynamic data reconciliation and parameter estimation has been performed for the microwave-assisted methane dehydroaromatization reaction system using the in-house experimental data. A custom reaction rate model has been developed including a model for coke formation and a model for the catalyst deactivation. A multi-physics, multi-scale reactor model is developed by developing a model for the microwave absorption in the metal and support sites in the catalyst and coupling the catalysts level model with the bulk scale model. For estimating microwave power absorption in the metal and support particles, a detailed model using the Maxwell's equation as well as a reduced order model are developed. Analysis of operation frequency shows that 2.45 GHz operation frequency has a better reactor performance. It is also observed that the temperature differences between the metal and support sites are unlikely to be high for the methane dehydroaromatization reaction system as opposed to the traditional belief for MW-assisted reactive systems.