- 1:50 PM

A Reaction Route Network Approach to the Thermodynamic Consistency of Microkinetic Models

Michael Morin1, Saurabh Vilekar1, Ravi Datta2, and Ilie Fishtik1. (1) Chemical Engineering, Worcester Polytechnic Institute, 100 Institute Rd, Worcester, MA 01609, (2) Chemical Engineering, WPI, 100 Institute Rd, Worcester, MA 01609

Complex reactions proceed via a large number of elementary reaction steps involving reactants, reaction intermediates and products. The kinetic characteristics of the reaction steps are normally subject to rigorous thermodynamic constraints such as Wegschieder conditions. The enumeration and implementation of these constraints in complex reaction mechanisms may be tedious. In this presentation we show that the problem of thermodynamic consistency of reaction mechanisms may be naturally treated in terms of reaction route networks. Moreover, a reaction route networks cannot be assembled in principle if all of the thermodynamic constraints placed on a reaction mechanism are not satisfied. The approach is illustrated with examples of various microkinetic models.