@article{Semiflexible:2030,
      recid = {2030},
      author = {Bowen, Alec Steven},
      title = {Coarse Grained Modeling of Semiflexible and Anisotropic  Materials},
      publisher = {The University of Chicago},
      school = {Ph.D.},
      address = {2019-08},
      pages = {155},
      abstract = {There is a vast set of industrially-relevant materials for  which traditional molecular modeling techniques are not  sufficient. Semiflexible, anisotropic, and  stimuli-responsive materials all present distinct  challenges toward the traditional techniques of developing  theories and models with which to describe them. In this  work, we develop specialized models to handle several  different types of difficult materials, and then we use  these newly developed models to perform a study on them.  First we examine conjugated materials used in organic  photovoltaics by creating an anisotropic coarse-grained  model capable of describing the necessary twisted and fused  geometries. A network analysis is performed to determine  that molecules that are the most twisted can resist  crystalline ordering and tend to work best for forming  morphologies that are most fully connected and can easily  transmit excitons. Second, we examine a semiflexible  polymer brush that experiences nematic interactions by  extending the theories that are commonly used to describe  brushes with a wormlike chain backbone and Maier-Saupe pair  interactions. We then examine the effect that grafting  density and polymer length has on the nematic ordering that  the brush experiences, and find that increasing grafting  density tends to increase nematic correlation lengths,  while increasing polymer length increases configurational  entropy and decreases nematic ordering. Third, we examine  polymers grafted onto cellulose nanocrystals under various  solvent conditions by using a coarse-grained model with a  three-body potential to implicitly model different solvent  effects. We derive free energies as a function of distance  and orientation between pairs of cellulose nanocrystals and  use them to parameterize a coarser model and examine  morphologies of cellulose nanocrystal suspensions for water  percolation. Finally, we examine the self-assembly behavior  of multi-component bottlebrush polymers in two  architectures, diblock and Janus bottlebrushes, by  extending a polymer model to include different  architectures. We find that the two architectures have very  different phase behavior, diblocks behave similar to linear  polymers while Janus bottlebrushes rely more on the extent  of side chain stretching to dictate their behavior.},
      url = {http://knowledge.uchicago.edu/record/2030},
      doi = {https://doi.org/10.6082/uchicago.2030},
}