Grafted Polyrotaxanes: Scaling Theory and Molecular Dynamics Simulations
We analyze the scaling properties of grafted polyrotaxanes and compare the resulting scaling laws with molecular dynamics simulations. These molecules display a resemblance to bottle brushes, but the mobility of the rotors yields a backbone tension that is uniform along its contour. Properties like...
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| Veröffentlicht in: | Macromolecules 2014-06, Vol.47 (12), p.4110-4117 |
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| container_title | Macromolecules |
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| creator | Merlitz, Holger Cui, Wei Su, Chan-Fei Wu, Chen-Xu Sommer, Jens-Uwe |
| description | We analyze the scaling properties of grafted polyrotaxanes and compare the resulting scaling laws with molecular dynamics simulations. These molecules display a resemblance to bottle brushes, but the mobility of the rotors yields a backbone tension that is uniform along its contour. Properties like brush extension, backbone tension, and rotor mobility as functions of rotor density and degree of polymerization of grafted chains are well covered by a simple scaling model. The dynamics of rotor release after a breakup of the polyrotaxanea process recently observed in laboratory experimentsis studied in detail. It consists of three stages: a rapid backbone retraction, a driven rotor expulsion, and a diffusive transport. The complexity of this process, which may be exploited for drug delivery systems, is asking for further in-depth simulation studies. |
| doi_str_mv | 10.1021/ma500032a |
| format | Article |
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| subjects | Applied sciences Exact sciences and technology Organic polymers Physicochemistry of polymers Properties and characterization Solution and gel properties |
| title | Grafted Polyrotaxanes: Scaling Theory and Molecular Dynamics Simulations |
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