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Issue 9, 2013
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Coarse-grained molecular dynamics simulations of photoswitchable assembly and disassembly

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Abstract

The supramolecular self-assembly and disassembly that are responsive to external stimuli are of critical importance to the design and synthesis of functional supramolecular materials. In this work, we performed a coarse-grained molecular dynamics study of photo-controlled assembly and disassembly on a timescale of ten microseconds. The spontaneous assembly of cis-AzoC10, trans-AzoC10, and cis-AzoC10/α-CD into micelle-like aggregates, and the disassembly of trans-AzoC10/α-CD starting from a pre-assembled micelle were directly simulated. Our results of simulations have revealed a significant size and shape dependence of aggregates on the molecular structure and concentrations of monomers. As demonstrated, with careful design, coarse-grained molecular dynamics simulations are useful in the study of controlled assembly and disassembly to bridge the gap between atomistic simulations and experiments.

Graphical abstract: Coarse-grained molecular dynamics simulations of photoswitchable assembly and disassembly

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Publication details

The article was received on 13 Nov 2012, accepted on 20 Feb 2013 and first published on 25 Feb 2013


Article type: Paper
DOI: 10.1039/C3NR33619K
Citation: Nanoscale, 2013,5, 3681-3689
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    Coarse-grained molecular dynamics simulations of photoswitchable assembly and disassembly

    X. Zheng, D. Wang and Z. Shuai, Nanoscale, 2013, 5, 3681
    DOI: 10.1039/C3NR33619K

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