Phase behavior of symmetric disk-coil molecules
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 variet...
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| Format: | Article |
| Language: | en_US |
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American Institute of Physics
2013
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| Online Access: | http://hdl.handle.net/1721.1/79419 https://orcid.org/0000-0001-5554-1283 |
| _version_ | 1811097666920120320 |
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| author | Kim, Yongjoo Alexander-Katz, Alfredo |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Kim, Yongjoo Alexander-Katz, Alfredo |
| author_sort | Kim, Yongjoo |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T17:02:59Z |
| format | Article |
| id | mit-1721.1/79419 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T17:02:59Z |
| publishDate | 2013 |
| publisher | American Institute of Physics |
| record_format | dspace |
| spelling | mit-1721.1/794192022-10-03T10:01:02Z Phase behavior of symmetric disk-coil molecules Kim, Yongjoo Alexander-Katz, Alfredo Massachusetts Institute of Technology. Department of Materials Science and Engineering Kim, Yongjoo Alexander-Katz, Alfredo 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. Massachusetts Institute of Technology. Energy Initiative (Seed Fund) STX Welfare Foundation (fellowship) 2013-07-02T20:54:41Z 2013-07-02T20:54:41Z 2010-05 2009-11 Article http://purl.org/eprint/type/JournalArticle 00219606 http://hdl.handle.net/1721.1/79419 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. https://orcid.org/0000-0001-5554-1283 en_US http://dx.doi.org/10.1063/1.3407660 Journal of Chemical Physics 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. application/pdf American Institute of Physics MIT web domain |
| spellingShingle | Kim, Yongjoo Alexander-Katz, Alfredo Phase behavior of symmetric disk-coil molecules |
| title | Phase behavior of symmetric disk-coil molecules |
| title_full | Phase behavior of symmetric disk-coil molecules |
| title_fullStr | Phase behavior of symmetric disk-coil molecules |
| title_full_unstemmed | Phase behavior of symmetric disk-coil molecules |
| title_short | Phase behavior of symmetric disk-coil molecules |
| title_sort | phase behavior of symmetric disk coil molecules |
| url | http://hdl.handle.net/1721.1/79419 https://orcid.org/0000-0001-5554-1283 |
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