(460f) From Thermoplastics to Biofuels: Analysis and Discovery of Complex Reaction Networks

We have developed methods for automated generation of reaction mechanisms of complex systems that allow kinetic models of substantive detail to be built. Molecules are represented as graphs and matrices, and operations on these representations allow reaction to be carried out, molecule uniqueness to be determined, and properties to be calculated using group additivity schemes, kinetic correlations and quantum chemical calculations. We have applied our methodology to a wide range of different problems, including production of silicon nanoparticles, biochemical transformations, polymerization and depolymerization, and tropospheric ozone formation. While the chemistries we have studied are seemingly very disparate, applying a common methodology to study them reveals that there are many features of complex reaction networks that are ubiquitous. This presentation will focus on two of the systems we have examined: synthesis of gradient copolymers and production of novel transformations. The first system is an example of using complex reaction networks for analysis, while the second example demonstrates how we can use complex reaction networks to discover novel pathways to both known and novel compounds.