| A new kinetic model building software tool, INGen, was developed to allow, for the first time, large and detailed kinetic models to be built by chemists and chemical engineers without specific expertise in advanced computer programming languages. The creation of INGen put this power in the hands of chemists and chemical engineers by allowing any user the ability to model complex kinetic networks via a logical interface. The advanced theory of chemical reaction mechanisms and the need for extensive programming were thus incorporated into the interface instead of being required to be user supplied. In its tangible form, INGen represents a universal hydrocarbon model builder capable of producing pathways and mechanistic models for acid, metal, and free radical type chemistries. Mechanistically inclined pathways offer users more information and control over carbenium ion transitions for the PCP isomerization and cracking of paraffins. The user interface lies within the Microsoft Excel framework for quick tabulation and analysis of results, and ties strongly to CambridgeSoft's ChemDraw software for ease of species creation and structure analysis. INGen thus represents a paradigm shift in the development of molecule based modeling techniques. |
