Molecular-level insights into functional soft materials

Soft matters, such as polymers, liquid crystals, and biomolecules, in which nano-scale molecules are self-organized and self-assembled, possess characteristic properties. Since they show structural, mechanical, and electro-optical properties without losing their flexibilities, soft matters have been utilized for functional materials. For developing these functional soft materials, it is essential to understand the structure and dynamics at both a macroscopic and microscopic point of view. Since the results obtained from only the experiments were not enough to elucidate the origin of the physical properties of the soft materials, molecular dynamics (MD) simulations to provide additional insights at the molecular level are becoming increasingly important. A MD simulation study for the helical columnar liquid crystals exhibited by an octahedral metallomesogen has clarified the molecular packing structure and nano-scaled helical structure of the single column and its mechanism. Also, the microscopic dynamics of the molecules consisting of aqueous-liquid crystal sensors has been elucidated by carrying out MD simulation. Recently, it has been shown for organic semiconductors that dynamic disorder can be analyzed by MD simulation and the molecular assembly structures can be predicted by MD simulation-based computational science approach. MD simulation studies would give us new insights into functional soft materials at the molecular-level.