Multi-scale Informatics for Low-Temperature Propane Oxidation

As the power of scientific computing continues to grow, detailed models for complex chemical-transport phenomena play a more significant role in the design process of advanced energy conversion devices (Hwang et al. 2008). As a result, there have been substantial research efforts devoted to the construction and further development of detailed chemical models for conventional and alternative fuels. However, given the enormous range of temperature/pressure/bath-gas conditions of potential interest, kinetic models are often applied at conditions far outside their validation set, resulting in frequent deficiencies in model performance. We have developed a multi-scale approach (Burke et al. 2013) to combustion model formulation that directly incorporates kinetic theory as a means to provide reliable, physics-based extrapolation to enginerelevant conditions. Here, we extend and generalize the multi-scale modeling strategy to treat systems of much greater complexity – involving multi-well reactions and potential for missing reactions, non-statistical product branching ratios, and non-Boltzmann reactant distributions.