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.