Issue 9, 2013

Coarse-grained molecular dynamics simulations of photoswitchable assembly and disassembly

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

Supplementary files

Article information

Article type
Paper
Submitted
13 Nov 2012
Accepted
20 Feb 2013
First published
25 Feb 2013

Nanoscale, 2013,5, 3681-3689

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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