Speaker
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Monday
Summary (2-4 sentences)<br>Just a few informal sentences describing what you want to present.<br>No need to spend a lot of time on this! You can change it later.
Polyalkenes are produced on a scale of hundreds of millions of tons per year. These polymers consist of long chains of monomers such as ethene, propene, styrene, and octene. Industrially, polyalkenes are produced inexpensively and have a wide range of applications, including packaging, adhesives, and toys. The polymer properties are dictated by the nature and sequence of the monomers, as well as the microstructure and molecular weight distribution of the polymers. The relative rate of the reactions in the polymerization mechanism (initiation, propagation, chain transfer, etc.) controls the overall polymer properties. These molecular level properties can be simulated using a kinetic model, which consists of rate equations for all species in the chemical system. However, this requires knowledge of the appropriate rate constants or other kinetic parameters. Typically, iterative optimization algorithms are used to determine the appropriate parameters for these models, but these algorithms are computationally slow and do not always lead to the globally best set of parameters. An alternative approach is to run massive parallel simulations to test out many combinations of parameters. This grid search method becomes computationally feasible by running the calculations with HTCondor, using the Open Science Grid. The grid search approach to kinetic modeling has been successfully applied to modeling 1-hexene polymerization, demonstrating the feasibility of this method to complex kinetic modeling.
