Hierarchical multiscale model-based design of experiments, catalysts, and reactors for fuel processing

In this paper a hierarchical multiscale simulation framework is outlined and experimental data injection into this framework is discussed. Specifically, we discuss multiscale model-based design of experiments to optimize the chemical information content of a detailed reaction mechanism in order to improve the fidelity and accuracy of reaction models. Extension of this framework to product (catalyst) design is briefly touched upon. Furthermore, we illustrate the use of such detailed and reduced kinetic models in reactor optimization as an example toward more conventional process design. It is proposed that hierarchical multiscale modeling offers a systematic framework for identification of the important scale(s) and model(s) where one should focus research efforts on. The ammonia decomposition on ruthenium to produce hydrogen and the water

• Type: Journal
• Year: 2006
• Where: CCE
• Authors: D. G. Vlachos, A. B. Mhadeshwar, N. S. Kaisare
• Keywords: CCE 2006, CCE 2007, Hierarchical Multiscale Modeling, Hierarchical Multiscale Simulation, Multiscale Model-based Design