This talk is motived by the desire to develop first-principles simulations capable of quantitatively accurate predictions for block copolymer melts. Usually, the choice of model involves balancing the complexity needed to faithfully represent an actual experimental system and the simplicity required to make the simulation tractable. Fortunately, block copolymer phase behavior becomes universal in the high molecular-weight limit, which foregoes the need for detailed models. We illustrate how this universality can be used to make accurate predictions for a diblock copolymer melt from simulations using a simple lattice model. However, it is essential to account for polydispersity in order to achieve this quantitative agreement. The take-home message is that even small degrees of polydispersity, which are generally ignored by researchers, have a sizeable quantitative effect on behavior.

Importance of polydispersity in quantitative predictions for block copolymer melts

2019 Spring National Meeting

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