Patent ID: 7344889

Claim:
A computer-implemented method of predicting the timing and composition of hydrocarbon products of thermal decomposition of a complex carbonaceous material when exposed to a specified time and temperature history having starting and ending points, comprising: a) characterizing the material to obtain elemental, chemical and structural parameters, said elemental parameters representing relative concentrations of selected chemical elements including heteroatoms occurring in the complex carbonaceous material, said chemical parameters representing relative abundance of selected chemical bonds occurring in the complex carbonaceous material, and said structural parameters being representative of the skeletal structure in which atoms are arranged in the complex carbonaceous material; b) constructing a representative chemical structure of the material based on said characterization, said representative chemical structure including at least carbon, hydrogen and oxygen atoms; c) inputting said representative chemical structure into a computer and stochastically expanding the representative chemical structure to a molecular ensemble chemical structural model including heteroatoms; d) coupling the chemical structural model to a compositional yield model having kinetic modeling capability, i.e. a compositional yield model comprising species and elementary reaction steps involved in the chemistry of reactive functionalities present in the complex carbonaceous material; e) selecting a time and temperature step at said starting point; f) determining the composition and quantity of said hydrocarbon products of thermal decomposition for the selected time and temperature step using kinetic modeling; g) updating the chemical structural model during the kinetic modeling to reflect chemical reaction products; h) identifying any chemical reaction products that are removed from the updated chemical structural model of the complex carbonaceous material, said removed products being said hydrocarbon products of thermal decomposition; i) incrementally advancing the time and temperature step and repeating steps (f)-(i) until the time and temperature history end point has been reached.