title: 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.
authors.affiliation: MOE Key Laboratory of Organic Optoelectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, 100084 Beijing, People's Republic of China.
authors.forename: Xiaoyan
authors.initials: X
authors.lastname: Zheng
authors.forename: Dong
authors.initials: D
authors.lastname: Wang
authors.forename: Zhigang
authors.initials: Z
authors.lastname: Shuai
mesh_terms: D001391:Azo Compounds / Q000737:chemistry; D007536:Isomerism; D008823:Micelles; D056004:Molecular Dynamics Simulation; D014466:Ultraviolet Rays; D047391:alpha-Cyclodextrins / Q000737:chemistry
chemical_list: D001391:Azo Compounds; D008823:Micelles; D047391:alpha-Cyclodextrins; C032613:alpha-cyclodextrin