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Confinement and Orientation Effects in Semi-flexible Polymer Structures

David Ackerman, Iowa State University

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David Ackerman, Spencer Pfeifer, Alec Lofquist, Robert Dyja, Daniel Stoecklein, Songzhe Xu

We propose to determine the impact of confinement on the morphology of semi-flexible polymer chains. Unlike most previous polymer studies, this work incorporates computationally demanding orientation interactions within the system through a worm-like chain model. These orientation effects are needed to correctly model systems such as liquid crystals and biological macromolecules. In particular, DNA and viral structures within cells can be modeled with this approach.

Utilizing the power of petascale computing and a highly scalable finite element approach incorporating several advanced methodologies, we use self-consistent field theory to calculate the structure adopted by chains within confined geometries analogous to a cell or droplet. We will focus on exploring structure formation under a specific shape (sphere). Insight from this work will be useful for better understanding a wide range of semi-flexible macromolecules.