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44618-AC7
Molecular Simulation Study of Flow-Induced Chain Scission in Polymer Systems

Daniel J. Lacks, Case Western Reserve University

Chain scission processes in flowing polymer systems is investigated with molecular simulations. These processes are very difficult to address with simulations due to the wide range of relevant length scales and time scales.

As a first step, we have carried out density functional calculations on isolated alkane chains that probe the changes in electronic states as a single bond is stretching. The results showed that electronic states are moved into the band-gap: i.e., a bonding state is destabilized and increased in energy, and an antibonding state is stabilized and decreased in energy. These electronic states also become localized in the region of the stretched bond. These results are very encouraging, and subsequent analysis will investigate these effects in a condensed phase environment, using quantum mechanics/molecular mechanics methods.

I was unable to pick up a graduate student this past year to work on the project. Therefore, the timing of much of the project is being shifted back one year. I plan to ask for a 1 year extension of the project for this reason.

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