A method of predicting the composition of hydrocarbon products of a
complex carbonaceous material when exposed to specific time and
temperature conditions is disclosed. In one embodiment, the material is
characterized to obtain elemental, chemical and structural parameters. A
representative chemical structure of the material is constructed based on
the characterization information. The representative chemical structure
is then stochastically expanded to a molecular ensemble chemical
structural model that includes heteroatoms. The chemical structural model
is coupled to a compositional yield model and the composition of the
material products is determined using kinetic modeling. Methods are
provided of constructing a chemical structural model of complex
carbonaceous material, of coupling a molecular ensemble of chemical
structures to a thermal chemical mechanism, of updating an ensemble of
chemical structures during the kinetic modeling to reflect chemical
reaction products and of eliminating molecules from the system.