COMPARISON OF LUMPED AND MOLECULAR MODELING OF HYDROPYROLYSIS

This work examines three levels of detail in the modeling of hydropyrolysis: traditional lumped kinetic models, molecular modeling with a single molecular structure used to represent each carbon number in each compound class, and molecular modeling with multiple isomers representing each carbon number in each compound class. Detailed comparisons between the three cases are provided in the text. The molecular level modeling with a single structure per carbon number per compound class appears to offer the best compromise between information value and computation simplicity.