Software Tools for the Construction of Detailed Kinetic Models

2013 Spring Symposium

Michael T. Klein
Director, University of Delaware Energy Institute
Dan Rich Chair of Energy
Department of Chemical Engineering
University of Delaware
Newark, DE 19716

Abstract – The world-wide energy transportation sector is almost entirely dependent on petroleum, a remarkable resource on which a highly sophisticated refining and vehicle infrastructure has grown. Given the capital value of the existing world-wide refining and transportation infrastructures, and the decadal characteristic time for their change, it is likely that carbon-based resources, including unconventional feedstocks that will be upgraded for use with petroleum in the existing infrastructure, will be utilized for decades to come. Mathematical models of the chemistry of their upgrading and conversion will assist the commercial realization of these possibilities.

The considerable interest in molecule-based models of these chemistries is motivated by the need to predict both upstream and downstream properties. This is because the molecular composition is an optimal starting point for the prediction of mixture properties. The challenge of building these models is due to the staggering complexity of the complex reaction mixtures. There will often be thousands of potential molecular and intermediate (e.g., ions or radicals) species. Clearly, the use of the computer to not only solve but also formulate the model would be helpful in that it would allow the modeler to focus on the basic chemistry, physics and approximations of the model.

Our recent work has led to the development of an automated capability to model development. Statistical simulation of feedstock structure casts the modeling problem in molecular terms. Reactivity information is then organized in terms of quantitative linear free energy relationships. The model equations are then built and coded on the computer. Solution of this chemical reaction network, in the context of the chemical reactor, provides a prediction of the molecular composition, which is then organized into any desired commercially relevant outputs. Of particular note is the Attribute Reaction Model approach that is useful when the number of desired components in the molecular mixture is constrained by the practical limits of hardware and software.

Michael T. Klein

Michael T. Klein

Biography – Michael T. Klein started his career at the University of Delaware, where he served as the Elizabeth Inez Kelley Professor of Chemical Engineering as well as Department Chair, Director of the Center for Catalytic Science and Technology, and Associate Dean. He then moved to Rutgers, The State University of New Jersey, to become the Dean of Engineering and the Board of Governors Professor of Chemical Engineering. On July 1, 2010, he returned to the University of Delaware to assume his present position as the Director of the University of Delaware Energy Institute and the Dan Rich Chair of Energy.

Professor Klein received a BChE from the University of Delaware in 1977 and a Sc. D. from MIT in 1981, both in Chemical Engineering. The author of over 200 technical papers and the lead author of the text Molecular Modeling in Heavy Hydrocarbon Conversions, he is active in research in the area of chemical reaction engineering, with special emphasis on the kinetics of complex systems. He is the Editor-in-Chief of the ACS journal Energy and Fuels and has received the R. H. Wilhelm Award in Chemical Reaction Engineering from the AIChE, the NSF PYI Award and the ACS Delaware Valley Section Award. In 2011 Professor Klein was elevated to the level of Fellow of the ACS.