Pi-conjugated polymers represent a nearly unlimited design space for electronic devices. By modifying the polymer’s main chain structure, side chain structure, or processing conditions, the performance of the device can be dramatically changed. Rapid, simple computational screening of conjugated polymers could aid in the design of polymeric devices. Given the importance of film morphology on device properties, molecular dynamics is a particularly promising technique for conjugated polymer modeling. However, molecular dynamics simulations struggle to capture even simple conformational properties of conjugated polymers due to their structural complexity and rugged energy landscapes. To overcome this, we introduce a force-field parameterization based on the concept of collective variables borrowed from advanced sampling. Additionally, we demonstrate collective variables which describe the conformations of conjugated polymers and their use in advanced sampling simulations.

Collective variables for atomistic Pi-conjugated polymer simulations

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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