Phase behavior of symmetric disk-coil molecules
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Alexander-Katz_Phase behavior of symmetric.pdf
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Author(s)
Kim, Yongjoo
Alexander-Katz, Alfredo
Date Issued
May 2010
Journal
Journal of Chemical Physics
Publisher
American Institute of Physics
Citation
Kim, Yongjoo, and Alfredo Alexander-Katz. Phase Behavior of Symmetric Disk-coil Molecules. The Journal of Chemical Physics 132, no. 17 (2010): 174901.© 2010 American Institute of Physics.
Version
Final published version
Abstract
We investigate the self-assembly of symmetric disk-coil molecules using Monte Carlo simulations in the NPT ensemble. Our molecules are composed of a planar disk (head) that is covalently bonded to a single coil (tail), and can be regarded as disk-coil copolymers. For this system, we observe a variety of phases depending on the temperature and the effective interactions between the disk and coil regions. In particular, we find a disordered, a lamellar, a perforated lamellar, and a crystal phase. Furthermore, the orientational correlation (or ordering) of the disks within the crystal phase is found to be stronger compared to the pure disk case, which we also explicitly simulate. The enhanced order is due to the confinement imposed by the mesophase formation. Our results are relevant for organic photoactive (typically planar) molecules that are functionalized with alkyl tails to improve their processing properties as well as their long-range order in the solid phase, and can also help to rationalize some biologically observed phases of chlorophyll seen in the photosynthetic apparatus of green bacteria.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1063/1.3407660
