Microkinetic modeling is a powerful approach for studying complex catalytic systems. There are two main challenges in putting together microkinetic models: formulating all the reactions and specifying rate constants. We address these challenges using our methodology for computer generation of reaction mechanisms.
We have developed methods for automated generation of reaction mechanisms of complex systems that allow kinetic models of substantive detail to be built. 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.
Mechanistic modeling of individual polymers and polymer mixtures during depolymerization and polymerization processes allows for objective design of polymer recycling procedures, potentially leading to valuable chemical production from waste plastics, and characterization of gradient copolymers, a new class of materials that have been shown to create more stable interfaces between dissimilar polymers.