MOE Key Laboratory of Organic Optoelectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, 100084 Beijing, People's Republic of China.
Nanoscale. 2013 May 7;5(9):3681-9. doi: 10.1039/c3nr33619k. Epub 2013 Mar 14.
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.
超分子的自组装和对外界刺激的解组装对于功能超分子材料的设计和合成至关重要。在这项工作中，我们进行了粗粒化分子动力学研究，以十微秒的时间尺度研究光控组装和拆卸。顺式偶氮 C10、反式偶氮 C10 和顺式偶氮 C10/α-CD 自发组装成胶束状聚集体，以及反式偶氮 C10/α-CD 从预组装胶束开始解组装被直接模拟。我们的模拟结果揭示了分子结构和单体浓度对聚集物尺寸和形状的显著依赖性。研究表明，通过精心设计，粗粒化分子动力学模拟在控制组装和拆卸研究中很有用，可以弥合原子模拟和实验之间的差距。
