Approaches and Software Tools for Modeling Lignin Pyrolysis

The integration of the Attribute Reaction Modeling approach with the CompGen and KME kinetic modeling tools is described through the development of a kinetic model for lignin pyrolysis. Lignin structure is described as the juxtaposition of a methoxy phenol (MP) and a propanoid side chain (PC) attribute at para positions on an aromatic ring. The CompGen tool provides the qualitative list and the quantitative composition of the attributes in the reactant lignin. Pyrolysis alters the state of the MP and PC attributes while leaving the aromatic ring conserved. These reactions are described in two KME submodels, one for each attribute. The juxtaposition of the reaction-altered attributes defines the product slate. This modeling approach describes the full composition of 624 molecules with 50 equations. The user-friendly CompGen and KME tools allow for the construction of the initial conditions and attribute model equations in a spreadsheet environment enhanced with Visual Basic code that creates, compiles and executes the underlying C code.