(555e) Predictive Modeling of Thermal Decomposition of Hydrocarbon Mixtures

Thermal decomposition of hydrocarbon mixtures is important in a wide range of applica- tions, including geochemical conversion of oil to gas, thermal coking and cracking processes in refineries, and steam-cracking to form olefins. Most detailed studies focus on the cracking mechanism of a single molecule, to reduce the complexity. Here we present recent advances in methods for modeling mixtures, and so seeing composition effects on the chemistry. Also we present experimental data measured on thermal decomposition of various mixtures at several temperatures using the gold tube technique to maintain the system in a single phase, and discuss the development of detailed a priori kinetic models for these experiments using the open source software Reaction Mechanism Generator (RMG). Recent improvements to RMG, including a method for more rapidly and accurately estimating the thermochemistry of fused polycyclics, are presented.