Patent Document ID: 20030078740
Application ID: 10068244
Patent Flag: 0

Claim One:
1. A method of identifying chemical reaction mechanisms for a chemical process, comprising: specifying a reactant set, the reactant set comprising a plurality of chemical substances, each of which may engage in a chemical reaction with one or more other substances in the reactant set; specifying a plurality of possible products that may result from the reaction of two or more of the substances included in the reactant set; identifying a reaction mechanism set, the reaction mechanism set comprising a plurality of reaction mechanisms, wherein each reaction mechanism comprises a combination of two or more elementary steps representing the chemical process; selecting a plurality of catalytic materials, each catalytic material being associated with at least one of the reaction mechanisms in the reaction mechanism set, each catalytic material being further associated with experimental data; associating a kinetic constant value with each elementary step of each reaction mechanism; generating a kinetic model associated with each reaction mechanism and each catalytic material; and screening, via a processing device, the reaction mechanism set by applying a goodness of fit test to the experimental data associated with each catalyst, eliminating the reaction mechanisms having a worst fit, and grouping the remaining reaction mechanisms associated with each catalytic material to provide a first reaction mechanism subset for each catalytic material.